2-hexyldecyl 4-methylbenzenesulfonate

C23H40O3S — CID 4277813

IUPAC2-hexyldecyl 4-methylbenzenesulfonate
SMILESCCCCCCCCC(CCCCCC)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H40O3S/c1-4-6-8-10-11-13-15-22(14-12-9-7-5-2)20-26-27(24,25)23-18-16-21(3)17-19-23/h16-19,22H,4-15,20H2,1-3H3
InChIKeyNNHCPSMMWIVTRO-UHFFFAOYSA-N
MW396.64 g/mol
LogP7.04
Rot. Bonds16

About 2-hexyldecyl 4-methylbenzenesulfonate

2-hexyldecyl 4-methylbenzenesulfonate (PubChem CID 4277813) has the molecular formula C23H40O3S and a molecular weight of 396.64 g/mol. Its IUPAC name is 2-hexyldecyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-hexyldecyl 4-methylbenzenesulfonate
PubChem CID4277813
Molecular FormulaC23H40O3S
Molecular Weight396.64 g/mol
Exact Mass396.27
IUPAC Name2-hexyldecyl 4-methylbenzenesulfonate
SMILESCCCCCCCCC(CCCCCC)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H40O3S/c1-4-6-8-10-11-13-15-22(14-12-9-7-5-2)20-26-27(24,25)23-18-16-21(3)17-19-23/h16-19,22H,4-15,20H2,1-3H3
InChIKeyNNHCPSMMWIVTRO-UHFFFAOYSA-N
XLogP7.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.64
LogP ≤ 57.04
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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 4-methylbenzenesulfonate?
The IUPAC name of 2-hexyldecyl 4-methylbenzenesulfonate (CID 4277813) is 2-hexyldecyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-hexyldecyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-hexyldecyl 4-methylbenzenesulfonate is CCCCCCCCC(CCCCCC)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-hexyldecyl 4-methylbenzenesulfonate?
The InChIKey is NNHCPSMMWIVTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O3S/c1-4-6-8-10-11-13-15-22(14-12-9-7-5-2)20-26-27(24,25)23-18-16-21(3)17-19-23/h16-19,22H,4-15,20H2,1-3H3.
What are the key properties of 2-hexyldecyl 4-methylbenzenesulfonate?
2-hexyldecyl 4-methylbenzenesulfonate has a molecular weight of 396.64 g/mol, XLogP of 7.04, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 4-methylbenzenesulfonate is sourced from PubChem (CID 4277813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).