5-chlorosulfonyl-4-cyclobutyl-2-methylbenzoic acid

C12H13ClO4S — CID 10708533

IUPAC5-chlorosulfonyl-4-cyclobutyl-2-methylbenzoic acid
SMILESCc1cc(C2CCC2)c(S(=O)(=O)Cl)cc1C(=O)O
InChIInChI=1S/C12H13ClO4S/c1-7-5-10(8-3-2-4-8)11(18(13,16)17)6-9(7)12(14)15/h5-6,8H,2-4H2,1H3,(H,14,15)
InChIKeyQPOQKBGUQCECNP-UHFFFAOYSA-N
MW288.75 g/mol
LogP2.89
Rot. Bonds3

About 5-chlorosulfonyl-4-cyclobutyl-2-methylbenzoic acid

5-chlorosulfonyl-4-cyclobutyl-2-methylbenzoic acid (PubChem CID 10708533) has the molecular formula C12H13ClO4S and a molecular weight of 288.75 g/mol. Its IUPAC name is 5-chlorosulfonyl-4-cyclobutyl-2-methylbenzoic acid.

Molecular Properties

Compound Name5-chlorosulfonyl-4-cyclobutyl-2-methylbenzoic acid
PubChem CID10708533
Molecular FormulaC12H13ClO4S
Molecular Weight288.75 g/mol
Exact Mass288.02
IUPAC Name5-chlorosulfonyl-4-cyclobutyl-2-methylbenzoic acid
SMILESCc1cc(C2CCC2)c(S(=O)(=O)Cl)cc1C(=O)O
InChIInChI=1S/C12H13ClO4S/c1-7-5-10(8-3-2-4-8)11(18(13,16)17)6-9(7)12(14)15/h5-6,8H,2-4H2,1H3,(H,14,15)
InChIKeyQPOQKBGUQCECNP-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chlorosulfonyl-4-cyclobutyl-2-methylbenzoic acid?
The IUPAC name of 5-chlorosulfonyl-4-cyclobutyl-2-methylbenzoic acid (CID 10708533) is 5-chlorosulfonyl-4-cyclobutyl-2-methylbenzoic acid.
What is the SMILES notation for 5-chlorosulfonyl-4-cyclobutyl-2-methylbenzoic acid?
The canonical SMILES for 5-chlorosulfonyl-4-cyclobutyl-2-methylbenzoic acid is Cc1cc(C2CCC2)c(S(=O)(=O)Cl)cc1C(=O)O.
What is the InChIKey of 5-chlorosulfonyl-4-cyclobutyl-2-methylbenzoic acid?
The InChIKey is QPOQKBGUQCECNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4S/c1-7-5-10(8-3-2-4-8)11(18(13,16)17)6-9(7)12(14)15/h5-6,8H,2-4H2,1H3,(H,14,15).
What are the key properties of 5-chlorosulfonyl-4-cyclobutyl-2-methylbenzoic acid?
5-chlorosulfonyl-4-cyclobutyl-2-methylbenzoic acid has a molecular weight of 288.75 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorosulfonyl-4-cyclobutyl-2-methylbenzoic acid is sourced from PubChem (CID 10708533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).