3-(3-methylsulfonylcyclohexyl)-1,1-dioxothiolane-3-carboxylic acid

C12H20O6S2 — CID 115337859

IUPAC3-(3-methylsulfonylcyclohexyl)-1,1-dioxothiolane-3-carboxylic acid
SMILESCS(=O)(=O)C1CCCC(C2(C(=O)O)CCS(=O)(=O)C2)C1
InChIInChI=1S/C12H20O6S2/c1-19(15,16)10-4-2-3-9(7-10)12(11(13)14)5-6-20(17,18)8-12/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyAJQCFSSXYXWWNI-UHFFFAOYSA-N
MW324.42 g/mol
LogP0.48
Rot. Bonds3

About 3-(3-methylsulfonylcyclohexyl)-1,1-dioxothiolane-3-carboxylic acid

3-(3-methylsulfonylcyclohexyl)-1,1-dioxothiolane-3-carboxylic acid (PubChem CID 115337859) has the molecular formula C12H20O6S2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 3-(3-methylsulfonylcyclohexyl)-1,1-dioxothiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylsulfonylcyclohexyl)-1,1-dioxothiolane-3-carboxylic acid
PubChem CID115337859
Molecular FormulaC12H20O6S2
Molecular Weight324.42 g/mol
Exact Mass324.07
IUPAC Name3-(3-methylsulfonylcyclohexyl)-1,1-dioxothiolane-3-carboxylic acid
SMILESCS(=O)(=O)C1CCCC(C2(C(=O)O)CCS(=O)(=O)C2)C1
InChIInChI=1S/C12H20O6S2/c1-19(15,16)10-4-2-3-9(7-10)12(11(13)14)5-6-20(17,18)8-12/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyAJQCFSSXYXWWNI-UHFFFAOYSA-N
XLogP0.48
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(6-oxaspiro[4.5]decan-9-yl)-1,1-dioxothiolane-3-carboxylic acid
CID 115337903
1-(3-methylsulfonylcyclohexyl)cyclopentane-1-carbonitrile
CID 114277352
1-(3-ethylcyclohexyl)cyclopentane-1-carboxylic acid
CID 79425993
4-(3-methylsulfonylcyclohexyl)-1-azabicyclo[3.2.1]octan-4-ol
CID 105365693
(1,1-dioxothiolan-3-yl)-(3-methylsulfonylcyclohexyl)methanone
CID 113289682
2-methyl-2-(3-methylsulfonylcyclohexyl)sulfonylpropanoic acid
CID 81227731
3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-1,1-dioxothiolane-3-carboxylic acid
CID 115337933
1-(1,1-dioxothian-4-yl)cyclobutane-1-carboxylic acid
CID 82619742
1-(3-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 79429223
1-(3-methylsulfonylcyclobutyl)cyclopropane-1-carboxamide
CID 178054668
1-(3-ethylcyclohexyl)-4-methylcyclohexane-1-carboxylic acid
CID 79425098
2-ethyl-1-(3-methylsulfonylcyclohexyl)pyrrolidine-2-carboxylic acid
CID 83080272

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonylcyclohexyl)-1,1-dioxothiolane-3-carboxylic acid?
The IUPAC name of 3-(3-methylsulfonylcyclohexyl)-1,1-dioxothiolane-3-carboxylic acid (CID 115337859) is 3-(3-methylsulfonylcyclohexyl)-1,1-dioxothiolane-3-carboxylic acid.
What is the SMILES notation for 3-(3-methylsulfonylcyclohexyl)-1,1-dioxothiolane-3-carboxylic acid?
The canonical SMILES for 3-(3-methylsulfonylcyclohexyl)-1,1-dioxothiolane-3-carboxylic acid is CS(=O)(=O)C1CCCC(C2(C(=O)O)CCS(=O)(=O)C2)C1.
What is the InChIKey of 3-(3-methylsulfonylcyclohexyl)-1,1-dioxothiolane-3-carboxylic acid?
The InChIKey is AJQCFSSXYXWWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6S2/c1-19(15,16)10-4-2-3-9(7-10)12(11(13)14)5-6-20(17,18)8-12/h9-10H,2-8H2,1H3,(H,13,14).
What are the key properties of 3-(3-methylsulfonylcyclohexyl)-1,1-dioxothiolane-3-carboxylic acid?
3-(3-methylsulfonylcyclohexyl)-1,1-dioxothiolane-3-carboxylic acid has a molecular weight of 324.42 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylcyclohexyl)-1,1-dioxothiolane-3-carboxylic acid is sourced from PubChem (CID 115337859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).