(2,6-dimethylcyclohexyl) benzenesulfonate

C14H20O3S — CID 89440118

IUPAC(2,6-dimethylcyclohexyl) benzenesulfonate
SMILESCC1CCCC(C)C1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20O3S/c1-11-7-6-8-12(2)14(11)17-18(15,16)13-9-4-3-5-10-13/h3-5,9-12,14H,6-8H2,1-2H3
InChIKeyGZZKNRVHNGQLGJ-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.22
Rot. Bonds3

About (2,6-dimethylcyclohexyl) benzenesulfonate

(2,6-dimethylcyclohexyl) benzenesulfonate (PubChem CID 89440118) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is (2,6-dimethylcyclohexyl) benzenesulfonate.

Molecular Properties

Compound Name(2,6-dimethylcyclohexyl) benzenesulfonate
PubChem CID89440118
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name(2,6-dimethylcyclohexyl) benzenesulfonate
SMILESCC1CCCC(C)C1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20O3S/c1-11-7-6-8-12(2)14(11)17-18(15,16)13-9-4-3-5-10-13/h3-5,9-12,14H,6-8H2,1-2H3
InChIKeyGZZKNRVHNGQLGJ-UHFFFAOYSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.22
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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Related Compounds

(2-methylcyclohexyl) benzenesulfonate
CID 12955852
cyclooctyl benzenesulfonate
CID 89439910
(3-methyloxolan-2-yl) benzenesulfonate
CID 141025105
(2-methylcyclopentyl)sulfonylbenzene
CID 14669547
(2-methyl-3-trimethylsilylcyclopropyl) benzenesulfonate
CID 87334491
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl] benzenesulfonate
CID 51411368
[(1R,2R)-2-methylcyclohexyl]sulfonylbenzene
CID 102011157
1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 3127957
(2R,6S)-1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 726586
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] benzenesulfonate
CID 11033794
methyl benzenesulfonate;2-methyloxolane
CID 174653753

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylcyclohexyl) benzenesulfonate?
The IUPAC name of (2,6-dimethylcyclohexyl) benzenesulfonate (CID 89440118) is (2,6-dimethylcyclohexyl) benzenesulfonate.
What is the SMILES notation for (2,6-dimethylcyclohexyl) benzenesulfonate?
The canonical SMILES for (2,6-dimethylcyclohexyl) benzenesulfonate is CC1CCCC(C)C1OS(=O)(=O)c1ccccc1.
What is the InChIKey of (2,6-dimethylcyclohexyl) benzenesulfonate?
The InChIKey is GZZKNRVHNGQLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-11-7-6-8-12(2)14(11)17-18(15,16)13-9-4-3-5-10-13/h3-5,9-12,14H,6-8H2,1-2H3.
What are the key properties of (2,6-dimethylcyclohexyl) benzenesulfonate?
(2,6-dimethylcyclohexyl) benzenesulfonate has a molecular weight of 268.38 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylcyclohexyl) benzenesulfonate is sourced from PubChem (CID 89440118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).