4-Octylbenzenesulfonic acid
Basic information
- CAS
17012-98-5- Standard SMILES
CCCCCCCCc1ccc(S(=O)(=O)O)cc1- InChIKey
MSOTUIWEAQEETA-UHFFFAOYSA-N- Molecular formula
- C14H22O3S
- Average molar mass
- 270.39 g/mol
- Monoisotopic mass
- 270.12896573
Names & identifiers
- Preferred name
- 4-Octylbenzenesulfonic acid
- IUPAC
- 4-octylbenzenesulfonic acid
- English name
- p-Octylbenzenesulfonic acid
- Molecular formula
- C14H22O3S
- Molecular weight
- 270.39
Names & synonyms
4-Octylbenzenesulfonic acidBenzenesulfonic acid, 4-octyl-p-Octylbenzenesulfonic acidDTXSID4047595RefChem:295183DTXCID202759517012-98-51-(4-Sulfophenyl)octane4-octylbenzene-1-sulfonic acidstarbld0016679SCHEMBL195157SCHEMBL9776464
Show more names
15g10KG5KG1KG500G100G15G
CHEMBL3306580MSOTUIWEAQEETA-UHFFFAOYSA-NFO184615H36555
Database identifiers
- CAS
17012-98-5- PubChem CID
- 80250
- DTXSID
DTXSID4047595- ChEMBL
CHEMBL3306580- Nikkaji
- J180.958J
Properties
Computed structural properties
- XLogP
- 4.8
- 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
- 297
Experimental & physicochemical properties
Collision Cross Section173.9 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID9047594]
Physicochemical properties
- Density
- 1.107 · 1.107±0.06 g/cm3(Predicted)
- pka
- -0.44 · -0.44±0.50(Predicted)
- InChI
- InChI=1S/C14H22O3S/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)18(15,16)17/h9-12H,2-8H2,1H3,(H,15,16,17)
- InChIKey
- MSOTUIWEAQEETA-UHFFFAOYSA-N
- SMILES
- C1(S(O)(=O)=O)=CC=C(CCCCCCCC)C=C1
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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