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

C12H20O5S — CID 106727898

IUPAC2-oxo-1-(2-propan-2-ylsulfonylethyl)cyclohexane-1-carboxylic acid
SMILESCC(C)S(=O)(=O)CCC1(C(=O)O)CCCCC1=O
InChIInChI=1S/C12H20O5S/c1-9(2)18(16,17)8-7-12(11(14)15)6-4-3-5-10(12)13/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyHGNVLVIGZYYJQE-UHFFFAOYSA-N
MW276.35 g/mol
LogP1.41
Rot. Bonds5

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

2-oxo-1-(2-propan-2-ylsulfonylethyl)cyclohexane-1-carboxylic acid (PubChem CID 106727898) has the molecular formula C12H20O5S and a molecular weight of 276.35 g/mol. Its IUPAC name is 2-oxo-1-(2-propan-2-ylsulfonylethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-oxo-1-(2-propan-2-ylsulfonylethyl)cyclohexane-1-carboxylic acid
PubChem CID106727898
Molecular FormulaC12H20O5S
Molecular Weight276.35 g/mol
Exact Mass276.10
IUPAC Name2-oxo-1-(2-propan-2-ylsulfonylethyl)cyclohexane-1-carboxylic acid
SMILESCC(C)S(=O)(=O)CCC1(C(=O)O)CCCCC1=O
InChIInChI=1S/C12H20O5S/c1-9(2)18(16,17)8-7-12(11(14)15)6-4-3-5-10(12)13/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyHGNVLVIGZYYJQE-UHFFFAOYSA-N
XLogP1.41
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(Tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 58814866
4,4-Difluoro-1-(2-methanesulfonylethyl)cyclohexane-1-carboxylic acid
CID 165742959
8-Methylsulfonyl-11-(1-hydroxycyclohexyl)undecanoic acid
CID 21317647
(S)-alpha-[(tert-butylsulphonyl)methyl]cyclohexanepropionic acid
CID 22879414
1-(Tert-butylsulfonylmethyl)cyclohexanecarboxylic acid
CID 46856332
2,2,3,3,4,4-Hexadeuterio-1-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylic acid
CID 58519789
1-(Tert-butylsulfonylmethyl)-2,2,3,3,4,4-hexadeuteriocyclohexane-1-carboxylic acid
CID 58519799
1-(Tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexane-1-carboxylic acid
CID 58519802
(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoic acid
CID 58519809
1-(Tert-butylsulfonylmethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 58814870
1-(Ethylsulfonylmethyl)cyclohexane-1-carboxylic acid
CID 58815047
1-((Methylsulfonyl)methyl)cyclohexanecarboxylic acid
CID 58815059

Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-(2-propan-2-ylsulfonylethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-oxo-1-(2-propan-2-ylsulfonylethyl)cyclohexane-1-carboxylic acid (CID 106727898) is 2-oxo-1-(2-propan-2-ylsulfonylethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-oxo-1-(2-propan-2-ylsulfonylethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-oxo-1-(2-propan-2-ylsulfonylethyl)cyclohexane-1-carboxylic acid is CC(C)S(=O)(=O)CCC1(C(=O)O)CCCCC1=O.
What is the InChIKey of 2-oxo-1-(2-propan-2-ylsulfonylethyl)cyclohexane-1-carboxylic acid?
The InChIKey is HGNVLVIGZYYJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5S/c1-9(2)18(16,17)8-7-12(11(14)15)6-4-3-5-10(12)13/h9H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 2-oxo-1-(2-propan-2-ylsulfonylethyl)cyclohexane-1-carboxylic acid?
2-oxo-1-(2-propan-2-ylsulfonylethyl)cyclohexane-1-carboxylic acid has a molecular weight of 276.35 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-(2-propan-2-ylsulfonylethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106727898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).