[(1S)-cyclohex-2-en-1-yl] 4-methylbenzenesulfonate

C13H16O3S — CID 101100496

IUPAC[(1S)-cyclohex-2-en-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2C=CCCC2)cc1
InChIInChI=1S/C13H16O3S/c1-11-7-9-13(10-8-11)17(14,15)16-12-5-3-2-4-6-12/h3,5,7-10,12H,2,4,6H2,1H3/t12-/m1/s1
InChIKeyVHHOWKKRRKPTRO-GFCCVEGCSA-N
MW252.34 g/mol
LogP2.81
Rot. Bonds3

About [(1S)-cyclohex-2-en-1-yl] 4-methylbenzenesulfonate

[(1S)-cyclohex-2-en-1-yl] 4-methylbenzenesulfonate (PubChem CID 101100496) has the molecular formula C13H16O3S and a molecular weight of 252.34 g/mol. Its IUPAC name is [(1S)-cyclohex-2-en-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S)-cyclohex-2-en-1-yl] 4-methylbenzenesulfonate
PubChem CID101100496
Molecular FormulaC13H16O3S
Molecular Weight252.34 g/mol
Exact Mass252.08
IUPAC Name[(1S)-cyclohex-2-en-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2C=CCCC2)cc1
InChIInChI=1S/C13H16O3S/c1-11-7-9-13(10-8-11)17(14,15)16-12-5-3-2-4-6-12/h3,5,7-10,12H,2,4,6H2,1H3/t12-/m1/s1
InChIKeyVHHOWKKRRKPTRO-GFCCVEGCSA-N
XLogP2.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587
N-cyclohex-2-en-1-yl-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 71084250
[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
CID 102005144
(2-methylcyclopentyl) 4-methylbenzenesulfonate
CID 12768473
[(1R)-4-oxocyclopent-2-en-1-yl] 4-methylbenzenesulfonate
CID 12702303
cyclohexanol;cyclohexyl 4-methylbenzenesulfonate
CID 159499351
(1-methylthiolan-1-ium-2-yl) 4-methylbenzenesulfonate
CID 23220593
[(1R,4S,6R,9S)-12-(4-methylphenyl)sulfonyloxy-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl] 4-methylbenzenesulfonate
CID 14063927
N-but-3-enyl-N-cyclohex-2-en-1-yl-4-methylbenzenesulfonamide
CID 11077613
(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate
CID 139842126
[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779
(2-oxocyclopentyl) 4-methylbenzenesulfonate
CID 11817651

Frequently Asked Questions

What is the IUPAC name of [(1S)-cyclohex-2-en-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S)-cyclohex-2-en-1-yl] 4-methylbenzenesulfonate (CID 101100496) is [(1S)-cyclohex-2-en-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S)-cyclohex-2-en-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S)-cyclohex-2-en-1-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2C=CCCC2)cc1.
What is the InChIKey of [(1S)-cyclohex-2-en-1-yl] 4-methylbenzenesulfonate?
The InChIKey is VHHOWKKRRKPTRO-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16O3S/c1-11-7-9-13(10-8-11)17(14,15)16-12-5-3-2-4-6-12/h3,5,7-10,12H,2,4,6H2,1H3/t12-/m1/s1.
What are the key properties of [(1S)-cyclohex-2-en-1-yl] 4-methylbenzenesulfonate?
[(1S)-cyclohex-2-en-1-yl] 4-methylbenzenesulfonate has a molecular weight of 252.34 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-cyclohex-2-en-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 101100496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).