sodium 4-decylbenzenesulfonate

C16H25NaO3S — CID 23671430

IUPACsodium 4-decylbenzenesulfonate
SMILESCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C16H26O3S.Na/c1-2-3-4-5-6-7-8-9-10-15-11-13-16(14-12-15)20(17,18)19;/h11-14H,2-10H2,1H3,(H,17,18,19);/q;+1/p-1
InChIKeyRLJSXMVTLMHXJS-UHFFFAOYSA-M
MW320.43 g/mol
LogP1.28
Rot. Bonds10

About sodium 4-decylbenzenesulfonate

sodium 4-decylbenzenesulfonate (PubChem CID 23671430) has the molecular formula C16H25NaO3S and a molecular weight of 320.43 g/mol. Its IUPAC name is sodium 4-decylbenzenesulfonate.

Molecular Properties

Compound Namesodium 4-decylbenzenesulfonate
PubChem CID23671430
Molecular FormulaC16H25NaO3S
Molecular Weight320.43 g/mol
Exact Mass320.14
IUPAC Namesodium 4-decylbenzenesulfonate
SMILESCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C16H26O3S.Na/c1-2-3-4-5-6-7-8-9-10-15-11-13-16(14-12-15)20(17,18)19;/h11-14H,2-10H2,1H3,(H,17,18,19);/q;+1/p-1
InChIKeyRLJSXMVTLMHXJS-UHFFFAOYSA-M
XLogP1.28
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.28
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-decylbenzenesulfonate?
The IUPAC name of sodium 4-decylbenzenesulfonate (CID 23671430) is sodium 4-decylbenzenesulfonate.
What is the SMILES notation for sodium 4-decylbenzenesulfonate?
The canonical SMILES for sodium 4-decylbenzenesulfonate is CCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-decylbenzenesulfonate?
The InChIKey is RLJSXMVTLMHXJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H26O3S.Na/c1-2-3-4-5-6-7-8-9-10-15-11-13-16(14-12-15)20(17,18)19;/h11-14H,2-10H2,1H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 4-decylbenzenesulfonate?
sodium 4-decylbenzenesulfonate has a molecular weight of 320.43 g/mol, XLogP of 1.28, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-decylbenzenesulfonate is sourced from PubChem (CID 23671430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).