(4-tert-butylcyclohexyl) benzenesulfonate

C16H24O3S — CID 18989089

IUPAC(4-tert-butylcyclohexyl) benzenesulfonate
SMILESCC(C)(C)C1CCC(OS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C16H24O3S/c1-16(2,3)13-9-11-14(12-10-13)19-20(17,18)15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3
InChIKeyOEMFCBLWPUSBBH-UHFFFAOYSA-N
MW296.43 g/mol
LogP4.00
Rot. Bonds3

About (4-tert-butylcyclohexyl) benzenesulfonate

(4-tert-butylcyclohexyl) benzenesulfonate (PubChem CID 18989089) has the molecular formula C16H24O3S and a molecular weight of 296.43 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) benzenesulfonate.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl) benzenesulfonate
PubChem CID18989089
Molecular FormulaC16H24O3S
Molecular Weight296.43 g/mol
Exact Mass296.14
IUPAC Name(4-tert-butylcyclohexyl) benzenesulfonate
SMILESCC(C)(C)C1CCC(OS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C16H24O3S/c1-16(2,3)13-9-11-14(12-10-13)19-20(17,18)15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3
InChIKeyOEMFCBLWPUSBBH-UHFFFAOYSA-N
XLogP4.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl) benzenesulfonate?
The IUPAC name of (4-tert-butylcyclohexyl) benzenesulfonate (CID 18989089) is (4-tert-butylcyclohexyl) benzenesulfonate.
What is the SMILES notation for (4-tert-butylcyclohexyl) benzenesulfonate?
The canonical SMILES for (4-tert-butylcyclohexyl) benzenesulfonate is CC(C)(C)C1CCC(OS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of (4-tert-butylcyclohexyl) benzenesulfonate?
The InChIKey is OEMFCBLWPUSBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3S/c1-16(2,3)13-9-11-14(12-10-13)19-20(17,18)15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3.
What are the key properties of (4-tert-butylcyclohexyl) benzenesulfonate?
(4-tert-butylcyclohexyl) benzenesulfonate has a molecular weight of 296.43 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl) benzenesulfonate is sourced from PubChem (CID 18989089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).