(1-cyclohexyl-2-methylpropan-2-yl) benzenesulfonate

C16H24O3S — CID 174671554

IUPAC(1-cyclohexyl-2-methylpropan-2-yl) benzenesulfonate
SMILESCC(C)(CC1CCCCC1)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H24O3S/c1-16(2,13-14-9-5-3-6-10-14)19-20(17,18)15-11-7-4-8-12-15/h4,7-8,11-12,14H,3,5-6,9-10,13H2,1-2H3
InChIKeyAYXZVWWZPNKANA-UHFFFAOYSA-N
MW296.43 g/mol
LogP4.14
Rot. Bonds5

About (1-cyclohexyl-2-methylpropan-2-yl) benzenesulfonate

(1-cyclohexyl-2-methylpropan-2-yl) benzenesulfonate (PubChem CID 174671554) has the molecular formula C16H24O3S and a molecular weight of 296.43 g/mol. Its IUPAC name is (1-cyclohexyl-2-methylpropan-2-yl) benzenesulfonate.

Molecular Properties

Compound Name(1-cyclohexyl-2-methylpropan-2-yl) benzenesulfonate
PubChem CID174671554
Molecular FormulaC16H24O3S
Molecular Weight296.43 g/mol
Exact Mass296.14
IUPAC Name(1-cyclohexyl-2-methylpropan-2-yl) benzenesulfonate
SMILESCC(C)(CC1CCCCC1)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H24O3S/c1-16(2,13-14-9-5-3-6-10-14)19-20(17,18)15-11-7-4-8-12-15/h4,7-8,11-12,14H,3,5-6,9-10,13H2,1-2H3
InChIKeyAYXZVWWZPNKANA-UHFFFAOYSA-N
XLogP4.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 54.14
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 (1-cyclohexyl-2-methylpropan-2-yl) benzenesulfonate?
The IUPAC name of (1-cyclohexyl-2-methylpropan-2-yl) benzenesulfonate (CID 174671554) is (1-cyclohexyl-2-methylpropan-2-yl) benzenesulfonate.
What is the SMILES notation for (1-cyclohexyl-2-methylpropan-2-yl) benzenesulfonate?
The canonical SMILES for (1-cyclohexyl-2-methylpropan-2-yl) benzenesulfonate is CC(C)(CC1CCCCC1)OS(=O)(=O)c1ccccc1.
What is the InChIKey of (1-cyclohexyl-2-methylpropan-2-yl) benzenesulfonate?
The InChIKey is AYXZVWWZPNKANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3S/c1-16(2,13-14-9-5-3-6-10-14)19-20(17,18)15-11-7-4-8-12-15/h4,7-8,11-12,14H,3,5-6,9-10,13H2,1-2H3.
What are the key properties of (1-cyclohexyl-2-methylpropan-2-yl) benzenesulfonate?
(1-cyclohexyl-2-methylpropan-2-yl) benzenesulfonate has a molecular weight of 296.43 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexyl-2-methylpropan-2-yl) benzenesulfonate is sourced from PubChem (CID 174671554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).