Benzenesulfonic acid, octyl-
Basic information
- CAS
25321-43-1- Standard SMILES
CCCCCCCCc1cccc(S(=O)(=O)O)c1- InChIKey
QWHHBVWZZLQUIH-UHFFFAOYSA-N- Molecular formula
- C14H22O3S
- Average molar mass
- 270.39 g/mol
- Monoisotopic mass
- 270.12896573
Names & identifiers
- Preferred name
- Benzenesulfonic acid, octyl-
- IUPAC
- 3-octylbenzenesulfonic acid
- English name
- octylbenzenesulphonic acid
- Molecular formula
- C14H22O3S
- Molecular weight
- 270.38768
Names & synonyms
Benzenesulfonic acid, octyl-EINECS 246-840-3RefChem:5650023-octylbenzenesulfonic acidOctylbenzenesulphonic acidSCHEMBL6578230Octylbenzenesulfonic acid
Database identifiers
- CAS
25321-43-1- PubChem CID
- 32880
- EC Number
- 246-840-3
- Nikkaji
- J180.957A
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 62.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 8
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 305
Physicochemical properties
- EPA Substance Registry System
- Benzenesulfonic acid, octyl- (25321-43-1)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenesulfonic acid, octyl-: INACTIVE
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Related reactions
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Compound notes
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