[4-(ethylsulfonylmethyl)cyclohexyl]methanol;methane;methyl 4-(ethylsulfonylmethyl)cyclohexane-1-carboxylate

C22H44O7S2 — CID 167579871

IUPAC[4-(ethylsulfonylmethyl)cyclohexyl]methanol;methane;methyl 4-(ethylsulfonylmethyl)cyclohexane-1-carboxylate
SMILESC.CCS(=O)(=O)CC1CCC(C(=O)OC)CC1.CCS(=O)(=O)CC1CCC(CO)CC1
InChIInChI=1S/C11H20O4S.C10H20O3S.CH4/c1-3-16(13,14)8-9-4-6-10(7-5-9)11(12)15-2;1-2-14(12,13)8-10-5-3-9(7-11)4-6-10;/h9-10H,3-8H2,1-2H3;9-11H,2-8H2,1H3;1H4
InChIKeyHAPCUNCLEAJTJF-UHFFFAOYSA-N
MW484.72 g/mol
LogP3.26
Rot. Bonds8

About [4-(ethylsulfonylmethyl)cyclohexyl]methanol;methane;methyl 4-(ethylsulfonylmethyl)cyclohexane-1-carboxylate

[4-(ethylsulfonylmethyl)cyclohexyl]methanol;methane;methyl 4-(ethylsulfonylmethyl)cyclohexane-1-carboxylate (PubChem CID 167579871) has the molecular formula C22H44O7S2 and a molecular weight of 484.72 g/mol. Its IUPAC name is [4-(ethylsulfonylmethyl)cyclohexyl]methanol;methane;methyl 4-(ethylsulfonylmethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(ethylsulfonylmethyl)cyclohexyl]methanol;methane;methyl 4-(ethylsulfonylmethyl)cyclohexane-1-carboxylate
PubChem CID167579871
Molecular FormulaC22H44O7S2
Molecular Weight484.72 g/mol
Exact Mass484.25
IUPAC Name[4-(ethylsulfonylmethyl)cyclohexyl]methanol;methane;methyl 4-(ethylsulfonylmethyl)cyclohexane-1-carboxylate
SMILESC.CCS(=O)(=O)CC1CCC(C(=O)OC)CC1.CCS(=O)(=O)CC1CCC(CO)CC1
InChIInChI=1S/C11H20O4S.C10H20O3S.CH4/c1-3-16(13,14)8-9-4-6-10(7-5-9)11(12)15-2;1-2-14(12,13)8-10-5-3-9(7-11)4-6-10;/h9-10H,3-8H2,1-2H3;9-11H,2-8H2,1H3;1H4
InChIKeyHAPCUNCLEAJTJF-UHFFFAOYSA-N
XLogP3.26
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.72
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-(ethylsulfonylmethyl)cyclohexyl]methanol;methane;methyl 4-(ethylsulfonylmethyl)cyclohexane-1-carboxylate 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

methyl 4-ethylcyclohexane-1-carboxylate;hydrochloride
CID 163685796
methyl 4-(chlorosulfonylmethyl)cyclohexane-1-carboxylate
CID 137393791
methyl 4-[2-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexane-1-carboxylate
CID 70376540
cis-methyl (1R,3S)-3-ethylcyclopentane-1-carboxylate
CID 129368474
methyl 4-(bromomethyl)cyclohexane-1-carboxylate
CID 19688454
2-methoxysulfonylethyl 4-(hydroxymethyl)cyclohexane-1-carboxylate
CID 88981070
methyl 4-(nitrosomethyl)cyclohexane-1-carboxylate
CID 123916725
methyl 4-[[amino(oxido)amino]methyl]cyclohexane-1-carboxylate
CID 163778747
methyl 4-(propylsulfonylamino)cyclohexane-1-carboxylate
CID 112690080
ethane;1-[4-(hydroxymethyl)cyclohexyl]ethanone;methoxymethane
CID 144882385
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
methyl 4-[4-(methoxymethyl)cyclohexyl]cyclohexane-1-carboxylate
CID 70500440

Frequently Asked Questions

What is the IUPAC name of [4-(ethylsulfonylmethyl)cyclohexyl]methanol;methane;methyl 4-(ethylsulfonylmethyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-(ethylsulfonylmethyl)cyclohexyl]methanol;methane;methyl 4-(ethylsulfonylmethyl)cyclohexane-1-carboxylate (CID 167579871) is [4-(ethylsulfonylmethyl)cyclohexyl]methanol;methane;methyl 4-(ethylsulfonylmethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(ethylsulfonylmethyl)cyclohexyl]methanol;methane;methyl 4-(ethylsulfonylmethyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-(ethylsulfonylmethyl)cyclohexyl]methanol;methane;methyl 4-(ethylsulfonylmethyl)cyclohexane-1-carboxylate is C.CCS(=O)(=O)CC1CCC(C(=O)OC)CC1.CCS(=O)(=O)CC1CCC(CO)CC1.
What is the InChIKey of [4-(ethylsulfonylmethyl)cyclohexyl]methanol;methane;methyl 4-(ethylsulfonylmethyl)cyclohexane-1-carboxylate?
The InChIKey is HAPCUNCLEAJTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S.C10H20O3S.CH4/c1-3-16(13,14)8-9-4-6-10(7-5-9)11(12)15-2;1-2-14(12,13)8-10-5-3-9(7-11)4-6-10;/h9-10H,3-8H2,1-2H3;9-11H,2-8H2,1H3;1H4.
What are the key properties of [4-(ethylsulfonylmethyl)cyclohexyl]methanol;methane;methyl 4-(ethylsulfonylmethyl)cyclohexane-1-carboxylate?
[4-(ethylsulfonylmethyl)cyclohexyl]methanol;methane;methyl 4-(ethylsulfonylmethyl)cyclohexane-1-carboxylate has a molecular weight of 484.72 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylsulfonylmethyl)cyclohexyl]methanol;methane;methyl 4-(ethylsulfonylmethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 167579871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).