[(10S)-10-methyltetradecyl] 4-methylbenzenesulfonate

C22H38O3S — CID 10452504

IUPAC[(10S)-10-methyltetradecyl] 4-methylbenzenesulfonate
SMILESCCCC[C@H](C)CCCCCCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H38O3S/c1-4-5-13-20(2)14-11-9-7-6-8-10-12-19-25-26(23,24)22-17-15-21(3)16-18-22/h15-18,20H,4-14,19H2,1-3H3/t20-/m0/s1
InChIKeyKLKLRFZDRYZRKF-FQEVSTJZSA-N
MW382.61 g/mol
LogP6.65
Rot. Bonds15

About [(10S)-10-methyltetradecyl] 4-methylbenzenesulfonate

[(10S)-10-methyltetradecyl] 4-methylbenzenesulfonate (PubChem CID 10452504) has the molecular formula C22H38O3S and a molecular weight of 382.61 g/mol. Its IUPAC name is [(10S)-10-methyltetradecyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(10S)-10-methyltetradecyl] 4-methylbenzenesulfonate
PubChem CID10452504
Molecular FormulaC22H38O3S
Molecular Weight382.61 g/mol
Exact Mass382.25
IUPAC Name[(10S)-10-methyltetradecyl] 4-methylbenzenesulfonate
SMILESCCCC[C@H](C)CCCCCCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H38O3S/c1-4-5-13-20(2)14-11-9-7-6-8-10-12-19-25-26(23,24)22-17-15-21(3)16-18-22/h15-18,20H,4-14,19H2,1-3H3/t20-/m0/s1
InChIKeyKLKLRFZDRYZRKF-FQEVSTJZSA-N
XLogP6.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.61
LogP ≤ 56.65
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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Related Compounds

Methyl p-toluenesulfonate
CID 6645
Sodium p-decylbenzenesulfonate
CID 23671430
Ethyl p-methylbenzenesulfonate
CID 6638
Butyl-p-toluenesulfonate
CID 13066
p-Dodecylbenzenesulfonic acid
CID 8485
Benzenesulfonic acid, undecyl-
CID 38222
Propyl p-toluenesulfonate
CID 69035
4-(1-Ethyldecyl)benzenesulfonic acid
CID 29249
Benzenesulfonic acid, mono-C10-14-alkyl derivs., sodium salts
CID 23707968
Cyclohexyl p-toluenesulfonate
CID 13722
1H,1H,7H-Dodecafluoroheptyl toluene-4-sulphonate
CID 562853
4-Decylbenzenesulfonic acid
CID 8812

Frequently Asked Questions

What is the IUPAC name of [(10S)-10-methyltetradecyl] 4-methylbenzenesulfonate?
The IUPAC name of [(10S)-10-methyltetradecyl] 4-methylbenzenesulfonate (CID 10452504) is [(10S)-10-methyltetradecyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(10S)-10-methyltetradecyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(10S)-10-methyltetradecyl] 4-methylbenzenesulfonate is CCCC[C@H](C)CCCCCCCCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(10S)-10-methyltetradecyl] 4-methylbenzenesulfonate?
The InChIKey is KLKLRFZDRYZRKF-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H38O3S/c1-4-5-13-20(2)14-11-9-7-6-8-10-12-19-25-26(23,24)22-17-15-21(3)16-18-22/h15-18,20H,4-14,19H2,1-3H3/t20-/m0/s1.
What are the key properties of [(10S)-10-methyltetradecyl] 4-methylbenzenesulfonate?
[(10S)-10-methyltetradecyl] 4-methylbenzenesulfonate has a molecular weight of 382.61 g/mol, XLogP of 6.65, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(10S)-10-methyltetradecyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10452504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).