2-chloro-5-(propan-2-ylsulfonylmethyl)benzoic acid

C11H13ClO4S — CID 117221683

IUPAC2-chloro-5-(propan-2-ylsulfonylmethyl)benzoic acid
SMILESCC(C)S(=O)(=O)Cc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H13ClO4S/c1-7(2)17(15,16)6-8-3-4-10(12)9(5-8)11(13)14/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKeyGUYLZRGUGXMATF-UHFFFAOYSA-N
MW276.74 g/mol
LogP2.36
Rot. Bonds4

About 2-chloro-5-(propan-2-ylsulfonylmethyl)benzoic acid

2-chloro-5-(propan-2-ylsulfonylmethyl)benzoic acid (PubChem CID 117221683) has the molecular formula C11H13ClO4S and a molecular weight of 276.74 g/mol. Its IUPAC name is 2-chloro-5-(propan-2-ylsulfonylmethyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(propan-2-ylsulfonylmethyl)benzoic acid
PubChem CID117221683
Molecular FormulaC11H13ClO4S
Molecular Weight276.74 g/mol
Exact Mass276.02
IUPAC Name2-chloro-5-(propan-2-ylsulfonylmethyl)benzoic acid
SMILESCC(C)S(=O)(=O)Cc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H13ClO4S/c1-7(2)17(15,16)6-8-3-4-10(12)9(5-8)11(13)14/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKeyGUYLZRGUGXMATF-UHFFFAOYSA-N
XLogP2.36
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.74
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 117220121
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5-(propan-2-ylsulfonylmethyl)-1-benzofuran-2-carboxylic acid
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5-(chlorosulfonylmethyl)-2-methylbenzoic acid
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2-chloro-5-(3-hydroxy-3-methylbutyl)benzoic acid
CID 90229551
5-[(4-bromophenyl)methylsulfonyl]-2-chlorobenzoic acid
CID 43323805
(3-carbamoyl-4-chlorophenyl)methanesulfonic acid
CID 159734551
[3-chloro-4-(propan-2-ylsulfonylmethyl)phenyl]methanamine
CID 102670600
5-(1-aminoethyl)-2-chlorobenzoic acid
CID 55271591
2-chloro-5-(2-methoxyethylsulfonyl)benzoic acid
CID 43141002
2-chloro-5-[(4-methylphenoxy)methyl]benzoic acid
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2-chloro-5-(phenoxymethyl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(propan-2-ylsulfonylmethyl)benzoic acid?
The IUPAC name of 2-chloro-5-(propan-2-ylsulfonylmethyl)benzoic acid (CID 117221683) is 2-chloro-5-(propan-2-ylsulfonylmethyl)benzoic acid.
What is the SMILES notation for 2-chloro-5-(propan-2-ylsulfonylmethyl)benzoic acid?
The canonical SMILES for 2-chloro-5-(propan-2-ylsulfonylmethyl)benzoic acid is CC(C)S(=O)(=O)Cc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-(propan-2-ylsulfonylmethyl)benzoic acid?
The InChIKey is GUYLZRGUGXMATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4S/c1-7(2)17(15,16)6-8-3-4-10(12)9(5-8)11(13)14/h3-5,7H,6H2,1-2H3,(H,13,14).
What are the key properties of 2-chloro-5-(propan-2-ylsulfonylmethyl)benzoic acid?
2-chloro-5-(propan-2-ylsulfonylmethyl)benzoic acid has a molecular weight of 276.74 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(propan-2-ylsulfonylmethyl)benzoic acid is sourced from PubChem (CID 117221683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).