(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate

C14H20O6S2 — CID 139842126

IUPAC(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCCCC2OS(C)(=O)=O)cc1
InChIInChI=1S/C14H20O6S2/c1-11-7-9-12(10-8-11)22(17,18)20-14-6-4-3-5-13(14)19-21(2,15)16/h7-10,13-14H,3-6H2,1-2H3
InChIKeyHLAXRQORWLWWGW-UHFFFAOYSA-N
MW348.44 g/mol
LogP1.99
Rot. Bonds5

About (2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate

(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate (PubChem CID 139842126) has the molecular formula C14H20O6S2 and a molecular weight of 348.44 g/mol. Its IUPAC name is (2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate
PubChem CID139842126
Molecular FormulaC14H20O6S2
Molecular Weight348.44 g/mol
Exact Mass348.07
IUPAC Name(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCCCC2OS(C)(=O)=O)cc1
InChIInChI=1S/C14H20O6S2/c1-11-7-9-12(10-8-11)22(17,18)20-14-6-4-3-5-13(14)19-21(2,15)16/h7-10,13-14H,3-6H2,1-2H3
InChIKeyHLAXRQORWLWWGW-UHFFFAOYSA-N
XLogP1.99
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779
[2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
CID 12768494
[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
CID 102005144
(2-methylcyclopentyl) 4-methylbenzenesulfonate
CID 12768473
(2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate
CID 18989073
(2-methyloxan-3-yl) 4-methylbenzenesulfonate
CID 162523624
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
[(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate
CID 98121390
[(1S,2S,3S,5S,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
CID 98163780
cyclohexanol;cyclohexyl 4-methylbenzenesulfonate
CID 159499351
[(1S,2S,3R,5R,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
CID 98163781
[(2R,3S)-2-methyl-1-methylsulfonylpyrrolidin-3-yl] 4-methylbenzenesulfonate
CID 102465953

Frequently Asked Questions

What is the IUPAC name of (2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate?
The IUPAC name of (2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate (CID 139842126) is (2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCCCC2OS(C)(=O)=O)cc1.
What is the InChIKey of (2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate?
The InChIKey is HLAXRQORWLWWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6S2/c1-11-7-9-12(10-8-11)22(17,18)20-14-6-4-3-5-13(14)19-21(2,15)16/h7-10,13-14H,3-6H2,1-2H3.
What are the key properties of (2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate?
(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate has a molecular weight of 348.44 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 139842126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).