[2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate

C15H20O5S — CID 12768494

IUPAC[2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
SMILESCC(=O)OC1CCCCC1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O5S/c1-11-7-9-13(10-8-11)21(17,18)20-15-6-4-3-5-14(15)19-12(2)16/h7-10,14-15H,3-6H2,1-2H3
InChIKeyTXBUACSHMCIONQ-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.57
Rot. Bonds4

About [2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate

[2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate (PubChem CID 12768494) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is [2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate.

Molecular Properties

Compound Name[2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
PubChem CID12768494
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Name[2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
SMILESCC(=O)OC1CCCCC1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O5S/c1-11-7-9-13(10-8-11)21(17,18)20-15-6-4-3-5-14(15)19-12(2)16/h7-10,14-15H,3-6H2,1-2H3
InChIKeyTXBUACSHMCIONQ-UHFFFAOYSA-N
XLogP2.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779
(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate
CID 139842126
[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
CID 102005144
[(1S,2R)-2-[(4-methylphenyl)sulfonylcarbamoyloxy]cyclopentyl] acetate
CID 10688596
(2-methylcyclopentyl) 4-methylbenzenesulfonate
CID 12768473
(2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate
CID 18989073
[(1R,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
CID 10969516
(2-methyloxan-3-yl) 4-methylbenzenesulfonate
CID 162523624
cyclohexanol;cyclohexyl 4-methylbenzenesulfonate
CID 159499351
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
[4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071873
[(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate
CID 98121390

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate?
The IUPAC name of [2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate (CID 12768494) is [2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate.
What is the SMILES notation for [2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate?
The canonical SMILES for [2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate is CC(=O)OC1CCCCC1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate?
The InChIKey is TXBUACSHMCIONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S/c1-11-7-9-13(10-8-11)21(17,18)20-15-6-4-3-5-14(15)19-12(2)16/h7-10,14-15H,3-6H2,1-2H3.
What are the key properties of [2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate?
[2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate has a molecular weight of 312.39 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate is sourced from PubChem (CID 12768494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).