sodium 4-octylbenzenesulfonate

C14H21NaO3S — CID 23670838

IUPACsodium 4-octylbenzenesulfonate
SMILESCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C14H22O3S.Na/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);/q;+1/p-1
InChIKeyASJUTVUXOMPOQH-UHFFFAOYSA-M
MW292.38 g/mol
LogP0.50
Rot. Bonds8

About sodium 4-octylbenzenesulfonate

sodium 4-octylbenzenesulfonate (PubChem CID 23670838) has the molecular formula C14H21NaO3S and a molecular weight of 292.38 g/mol. Its IUPAC name is sodium 4-octylbenzenesulfonate.

Molecular Properties

Compound Namesodium 4-octylbenzenesulfonate
PubChem CID23670838
Molecular FormulaC14H21NaO3S
Molecular Weight292.38 g/mol
Exact Mass292.11
IUPAC Namesodium 4-octylbenzenesulfonate
SMILESCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C14H22O3S.Na/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);/q;+1/p-1
InChIKeyASJUTVUXOMPOQH-UHFFFAOYSA-M
XLogP0.50
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-octylbenzenesulfonate?
The IUPAC name of sodium 4-octylbenzenesulfonate (CID 23670838) is sodium 4-octylbenzenesulfonate.
What is the SMILES notation for sodium 4-octylbenzenesulfonate?
The canonical SMILES for sodium 4-octylbenzenesulfonate is CCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-octylbenzenesulfonate?
The InChIKey is ASJUTVUXOMPOQH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H22O3S.Na/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);/q;+1/p-1.
What are the key properties of sodium 4-octylbenzenesulfonate?
sodium 4-octylbenzenesulfonate has a molecular weight of 292.38 g/mol, XLogP of 0.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-octylbenzenesulfonate is sourced from PubChem (CID 23670838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).