91693 <common-name>Ammonium 4-butylnaphthalene-1-sulphonate</common-name> <description>Ammonium 4-butylnaphthalene-1-sulphonate belongs to the naphthalene sulfonic acids and derivatives, a subclass of naphthalenes within the organic compounds. This benzenoid compound has the formula C14H16O3S and an average molecular weight of 281.37 g/mol.</description> <cas>53754-97-5</cas> <pubchem-id>106243</pubchem-id> <chemical-formula>C14H16O3S</chemical-formula> <weight>264.34</weight> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2026-04-05T01:00:06Z</created-at> <updated-at type="dateTime">2026-08-28T07:16:16Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>N.CCCCC1=C2C=CC=CC2=C(C=C1)S(O)(=O)=O</moldb-smiles> <moldb-formula>C14H16O3S</moldb-formula> <moldb-inchi>InChI=1/C14H16O3S.H3N/c1-2-3-6-11-9-10-14(18(15,16)17)13-8-5-4-7-12(11)13;/h4-5,7-10H,2-3,6H2,1H3,(H,15,16,17);1H3</moldb-inchi> <moldb-inchikey>SHGFGWXMCXHUND-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">281.37</moldb-average-mass> <moldb-mono-mass type="decimal">264.0820154</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.8</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM087586</chemdb-id> <dsstox-id>DTXSID3070919</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00053001</susdat-id> <iupac>4-butylnaphthalene-1-sulfonic acid</iupac> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Naphthalenes</klass> <subklass>Naphthalene sulfonic acids and derivatives</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0092663</sync-id> <structure-inchikey>SHGFGWXMCXHUND-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>800000000000400000000000000000000000000000040000000002000000000000020000000000800000000000000000000000000000000000000000000000018000000020008020000000000000000000000000000000000020010000000800000000000000000000002000000000010000000000000000000040000000800000000000000000000000000100000000001000000000000000000000000004040000080000000000000000000000080000100000010000000000040000000000000000000000000200000000000000040200000000000000000000000000000040000000010000000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAATAAAAEwAAAIABBwBAAAAAAwYAYAAAAAED BgBgAAAAAgIGAGAAAAACAgYAYAAAAAICBkAoAAAAAwQGQCgAAAADBAZAaAAA AAMDAQZAaAAAAAMDAQZAaAAAAAMDAQZAaAAAAAMDAQZAKAAAAAMEBkAoAAAA AwQGQGgAAAADAwEGQGgAAAADAwEQACAAAAAGCABgAAAAAQEIACgAAAADAggA KAAAAAMCCwECAAIDAAMEAAQFAAUGaAwGB2gMBwhoDAgJaAwJCmgMCgtoDAsM aAwMDWgMDQ5oDAwPAA8QAA8RCAIPEggCDgVoDAsGaAxCAgAAAAYFDg0MCwYG BwgJCgsGFwQAAAAAAAAAFg== </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:34:02Z</structure-indexed-at> </compound>