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

C13H24O4S — CID 106734099

IUPAC1-(2-propan-2-ylsulfonylethyl)cycloheptane-1-carboxylic acid
SMILESCC(C)S(=O)(=O)CCC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H24O4S/c1-11(2)18(16,17)10-9-13(12(14)15)7-5-3-4-6-8-13/h11H,3-10H2,1-2H3,(H,14,15)
InChIKeyISCALYREHJMCOM-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.62
Rot. Bonds5

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

1-(2-propan-2-ylsulfonylethyl)cycloheptane-1-carboxylic acid (PubChem CID 106734099) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is 1-(2-propan-2-ylsulfonylethyl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-propan-2-ylsulfonylethyl)cycloheptane-1-carboxylic acid
PubChem CID106734099
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Name1-(2-propan-2-ylsulfonylethyl)cycloheptane-1-carboxylic acid
SMILESCC(C)S(=O)(=O)CCC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H24O4S/c1-11(2)18(16,17)10-9-13(12(14)15)7-5-3-4-6-8-13/h11H,3-10H2,1-2H3,(H,14,15)
InChIKeyISCALYREHJMCOM-UHFFFAOYSA-N
XLogP2.62
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-propan-2-ylsulfonylethyl)cyclohexane-1-carboxylic acid
CID 106727790
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-nonylcyclooctane-1-carboxylic acid
CID 80609308

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-ylsulfonylethyl)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(2-propan-2-ylsulfonylethyl)cycloheptane-1-carboxylic acid (CID 106734099) is 1-(2-propan-2-ylsulfonylethyl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(2-propan-2-ylsulfonylethyl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(2-propan-2-ylsulfonylethyl)cycloheptane-1-carboxylic acid is CC(C)S(=O)(=O)CCC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-(2-propan-2-ylsulfonylethyl)cycloheptane-1-carboxylic acid?
The InChIKey is ISCALYREHJMCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4S/c1-11(2)18(16,17)10-9-13(12(14)15)7-5-3-4-6-8-13/h11H,3-10H2,1-2H3,(H,14,15).
What are the key properties of 1-(2-propan-2-ylsulfonylethyl)cycloheptane-1-carboxylic acid?
1-(2-propan-2-ylsulfonylethyl)cycloheptane-1-carboxylic acid has a molecular weight of 276.40 g/mol, XLogP of 2.62, 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)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 106734099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).