7-cyclohexylheptyl 4-methylbenzenesulfonate

C20H32O3S — CID 134943584

IUPAC7-cyclohexylheptyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCC2CCCCC2)cc1
InChIInChI=1S/C20H32O3S/c1-18-13-15-20(16-14-18)24(21,22)23-17-9-4-2-3-6-10-19-11-7-5-8-12-19/h13-16,19H,2-12,17H2,1H3
InChIKeyVIBQWJRNNUDJNO-UHFFFAOYSA-N
MW352.54 g/mol
LogP5.62
Rot. Bonds10

About 7-cyclohexylheptyl 4-methylbenzenesulfonate

7-cyclohexylheptyl 4-methylbenzenesulfonate (PubChem CID 134943584) has the molecular formula C20H32O3S and a molecular weight of 352.54 g/mol. Its IUPAC name is 7-cyclohexylheptyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name7-cyclohexylheptyl 4-methylbenzenesulfonate
PubChem CID134943584
Molecular FormulaC20H32O3S
Molecular Weight352.54 g/mol
Exact Mass352.21
IUPAC Name7-cyclohexylheptyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCC2CCCCC2)cc1
InChIInChI=1S/C20H32O3S/c1-18-13-15-20(16-14-18)24(21,22)23-17-9-4-2-3-6-10-19-11-7-5-8-12-19/h13-16,19H,2-12,17H2,1H3
InChIKeyVIBQWJRNNUDJNO-UHFFFAOYSA-N
XLogP5.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.54
LogP ≤ 55.62
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 7-cyclohexylheptyl 4-methylbenzenesulfonate?
The IUPAC name of 7-cyclohexylheptyl 4-methylbenzenesulfonate (CID 134943584) is 7-cyclohexylheptyl 4-methylbenzenesulfonate.
What is the SMILES notation for 7-cyclohexylheptyl 4-methylbenzenesulfonate?
The canonical SMILES for 7-cyclohexylheptyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCCCC2CCCCC2)cc1.
What is the InChIKey of 7-cyclohexylheptyl 4-methylbenzenesulfonate?
The InChIKey is VIBQWJRNNUDJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3S/c1-18-13-15-20(16-14-18)24(21,22)23-17-9-4-2-3-6-10-19-11-7-5-8-12-19/h13-16,19H,2-12,17H2,1H3.
What are the key properties of 7-cyclohexylheptyl 4-methylbenzenesulfonate?
7-cyclohexylheptyl 4-methylbenzenesulfonate has a molecular weight of 352.54 g/mol, XLogP of 5.62, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexylheptyl 4-methylbenzenesulfonate is sourced from PubChem (CID 134943584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).