1-(2-propan-2-ylsulfonylethyl)cyclohexane-1-carboxylic acid

C12H22O4S — CID 106727790

IUPAC1-(2-propan-2-ylsulfonylethyl)cyclohexane-1-carboxylic acid
SMILESCC(C)S(=O)(=O)CCC1(C(=O)O)CCCCC1
InChIInChI=1S/C12H22O4S/c1-10(2)17(15,16)9-8-12(11(13)14)6-4-3-5-7-12/h10H,3-9H2,1-2H3,(H,13,14)
InChIKeyKBGDGDPIVNZDQV-UHFFFAOYSA-N
MW262.37 g/mol
LogP2.23
Rot. Bonds5

About 1-(2-propan-2-ylsulfonylethyl)cyclohexane-1-carboxylic acid

1-(2-propan-2-ylsulfonylethyl)cyclohexane-1-carboxylic acid (PubChem CID 106727790) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is 1-(2-propan-2-ylsulfonylethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-propan-2-ylsulfonylethyl)cyclohexane-1-carboxylic acid
PubChem CID106727790
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Name1-(2-propan-2-ylsulfonylethyl)cyclohexane-1-carboxylic acid
SMILESCC(C)S(=O)(=O)CCC1(C(=O)O)CCCCC1
InChIInChI=1S/C12H22O4S/c1-10(2)17(15,16)9-8-12(11(13)14)6-4-3-5-7-12/h10H,3-9H2,1-2H3,(H,13,14)
InChIKeyKBGDGDPIVNZDQV-UHFFFAOYSA-N
XLogP2.23
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-propan-2-ylsulfonylethyl)cycloheptane-1-carboxylic acid
CID 106734099
1-(2-propan-2-ylsulfonylethyl)cyclobutane-1-carboxylic acid
CID 106727828
2-oxo-1-(2-propan-2-ylsulfonylethyl)cyclohexane-1-carboxylic acid
CID 106727898
1-(3-aminobutyl)cyclohexane-1-carboxylic acid
CID 174943817
1-propylcyclooctane-1-carboxylic acid
CID 80611944
1-[5-(1-carboxycyclohexyl)pentyl]cyclohexane-1-carboxylic acid
CID 19090977
1-(2-hydroxyethyl)cyclohexane-1-carboxylic acid
CID 3060307
1-(2-carboxyethyl)cyclodecane-1-carboxylic acid
CID 66633361
1-[5-(1-carboxycyclopentyl)pentyl]cyclopentane-1-carboxylic acid
CID 54469920
1-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 63003828
1-(3-methylbut-3-enyl)cyclohexane-1-carboxylic acid
CID 114473263
1-octylcyclononane-1-carboxylic acid
CID 71245674

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-ylsulfonylethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-propan-2-ylsulfonylethyl)cyclohexane-1-carboxylic acid (CID 106727790) is 1-(2-propan-2-ylsulfonylethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-propan-2-ylsulfonylethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-propan-2-ylsulfonylethyl)cyclohexane-1-carboxylic acid is CC(C)S(=O)(=O)CCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-(2-propan-2-ylsulfonylethyl)cyclohexane-1-carboxylic acid?
The InChIKey is KBGDGDPIVNZDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S/c1-10(2)17(15,16)9-8-12(11(13)14)6-4-3-5-7-12/h10H,3-9H2,1-2H3,(H,13,14).
What are the key properties of 1-(2-propan-2-ylsulfonylethyl)cyclohexane-1-carboxylic acid?
1-(2-propan-2-ylsulfonylethyl)cyclohexane-1-carboxylic acid has a molecular weight of 262.37 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-ylsulfonylethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106727790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).