(2-methylcyclohexyl) benzenesulfonate

C13H18O3S — CID 12955852

IUPAC(2-methylcyclohexyl) benzenesulfonate
SMILESCC1CCCCC1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H18O3S/c1-11-7-5-6-10-13(11)16-17(14,15)12-8-3-2-4-9-12/h2-4,8-9,11,13H,5-7,10H2,1H3
InChIKeyPUMBTBOQVUOBJF-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.97
Rot. Bonds3

About (2-methylcyclohexyl) benzenesulfonate

(2-methylcyclohexyl) benzenesulfonate (PubChem CID 12955852) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is (2-methylcyclohexyl) benzenesulfonate.

Molecular Properties

Compound Name(2-methylcyclohexyl) benzenesulfonate
PubChem CID12955852
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name(2-methylcyclohexyl) benzenesulfonate
SMILESCC1CCCCC1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H18O3S/c1-11-7-5-6-10-13(11)16-17(14,15)12-8-3-2-4-9-12/h2-4,8-9,11,13H,5-7,10H2,1H3
InChIKeyPUMBTBOQVUOBJF-UHFFFAOYSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.97
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

(2,6-dimethylcyclohexyl) benzenesulfonate
CID 89440118
cyclooctyl benzenesulfonate
CID 89439910
[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl] benzenesulfonate
CID 51411368
(3-methyloxolan-2-yl) benzenesulfonate
CID 141025105
[(1R,2R)-2-methylcyclohexyl]sulfonylbenzene
CID 102011157
[(3S,4S)-4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate
CID 98117157
2-bicyclo[2.2.1]heptanyl 4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;(2-methylcyclohexyl) 4-methylbenzenesulfonate;pyridin-1-ium
CID 158005787
[(1R,2S)-2-methylcyclohexyl] methanesulfonate
CID 86685285
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] benzenesulfonate
CID 11033794
[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
(2-methylcyclopentyl)sulfonylbenzene
CID 14669547

Frequently Asked Questions

What is the IUPAC name of (2-methylcyclohexyl) benzenesulfonate?
The IUPAC name of (2-methylcyclohexyl) benzenesulfonate (CID 12955852) is (2-methylcyclohexyl) benzenesulfonate.
What is the SMILES notation for (2-methylcyclohexyl) benzenesulfonate?
The canonical SMILES for (2-methylcyclohexyl) benzenesulfonate is CC1CCCCC1OS(=O)(=O)c1ccccc1.
What is the InChIKey of (2-methylcyclohexyl) benzenesulfonate?
The InChIKey is PUMBTBOQVUOBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-11-7-5-6-10-13(11)16-17(14,15)12-8-3-2-4-9-12/h2-4,8-9,11,13H,5-7,10H2,1H3.
What are the key properties of (2-methylcyclohexyl) benzenesulfonate?
(2-methylcyclohexyl) benzenesulfonate has a molecular weight of 254.35 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylcyclohexyl) benzenesulfonate is sourced from PubChem (CID 12955852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).