1-(2-chlorophenyl)sulfonyl-2-methylcyclobutane-1-carboxylic acid

C12H13ClO4S — CID 66431783

IUPAC1-(2-chlorophenyl)sulfonyl-2-methylcyclobutane-1-carboxylic acid
SMILESCC1CCC1(C(=O)O)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C12H13ClO4S/c1-8-6-7-12(8,11(14)15)18(16,17)10-5-3-2-4-9(10)13/h2-5,8H,6-7H2,1H3,(H,14,15)
InChIKeyDHNUMUAFFXMDCT-UHFFFAOYSA-N
MW288.75 g/mol
LogP2.37
Rot. Bonds3

About 1-(2-chlorophenyl)sulfonyl-2-methylcyclobutane-1-carboxylic acid

1-(2-chlorophenyl)sulfonyl-2-methylcyclobutane-1-carboxylic acid (PubChem CID 66431783) has the molecular formula C12H13ClO4S and a molecular weight of 288.75 g/mol. Its IUPAC name is 1-(2-chlorophenyl)sulfonyl-2-methylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-chlorophenyl)sulfonyl-2-methylcyclobutane-1-carboxylic acid
PubChem CID66431783
Molecular FormulaC12H13ClO4S
Molecular Weight288.75 g/mol
Exact Mass288.02
IUPAC Name1-(2-chlorophenyl)sulfonyl-2-methylcyclobutane-1-carboxylic acid
SMILESCC1CCC1(C(=O)O)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C12H13ClO4S/c1-8-6-7-12(8,11(14)15)18(16,17)10-5-3-2-4-9(10)13/h2-5,8H,6-7H2,1H3,(H,14,15)
InChIKeyDHNUMUAFFXMDCT-UHFFFAOYSA-N
XLogP2.37
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)sulfonyl-2-methylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-(2-chlorophenyl)sulfonyl-2-methylcyclobutane-1-carboxylic acid (CID 66431783) is 1-(2-chlorophenyl)sulfonyl-2-methylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(2-chlorophenyl)sulfonyl-2-methylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(2-chlorophenyl)sulfonyl-2-methylcyclobutane-1-carboxylic acid is CC1CCC1(C(=O)O)S(=O)(=O)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)sulfonyl-2-methylcyclobutane-1-carboxylic acid?
The InChIKey is DHNUMUAFFXMDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4S/c1-8-6-7-12(8,11(14)15)18(16,17)10-5-3-2-4-9(10)13/h2-5,8H,6-7H2,1H3,(H,14,15).
What are the key properties of 1-(2-chlorophenyl)sulfonyl-2-methylcyclobutane-1-carboxylic acid?
1-(2-chlorophenyl)sulfonyl-2-methylcyclobutane-1-carboxylic acid has a molecular weight of 288.75 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)sulfonyl-2-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 66431783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).