5-chloro-3-(2-cyclopropylethylsulfonyl)-2-methylbenzoic acid

C13H15ClO4S — CID 82891153

IUPAC5-chloro-3-(2-cyclopropylethylsulfonyl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)CCC1CC1
InChIInChI=1S/C13H15ClO4S/c1-8-11(13(15)16)6-10(14)7-12(8)19(17,18)5-4-9-2-3-9/h6-7,9H,2-5H2,1H3,(H,15,16)
InChIKeyFRMPIQNERMANCS-UHFFFAOYSA-N
MW302.78 g/mol
LogP2.92
Rot. Bonds5

About 5-chloro-3-(2-cyclopropylethylsulfonyl)-2-methylbenzoic acid

5-chloro-3-(2-cyclopropylethylsulfonyl)-2-methylbenzoic acid (PubChem CID 82891153) has the molecular formula C13H15ClO4S and a molecular weight of 302.78 g/mol. Its IUPAC name is 5-chloro-3-(2-cyclopropylethylsulfonyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-chloro-3-(2-cyclopropylethylsulfonyl)-2-methylbenzoic acid
PubChem CID82891153
Molecular FormulaC13H15ClO4S
Molecular Weight302.78 g/mol
Exact Mass302.04
IUPAC Name5-chloro-3-(2-cyclopropylethylsulfonyl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)CCC1CC1
InChIInChI=1S/C13H15ClO4S/c1-8-11(13(15)16)6-10(14)7-12(8)19(17,18)5-4-9-2-3-9/h6-7,9H,2-5H2,1H3,(H,15,16)
InChIKeyFRMPIQNERMANCS-UHFFFAOYSA-N
XLogP2.92
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2-cyclopropylethylsulfonyl)-2-methylbenzoic acid?
The IUPAC name of 5-chloro-3-(2-cyclopropylethylsulfonyl)-2-methylbenzoic acid (CID 82891153) is 5-chloro-3-(2-cyclopropylethylsulfonyl)-2-methylbenzoic acid.
What is the SMILES notation for 5-chloro-3-(2-cyclopropylethylsulfonyl)-2-methylbenzoic acid?
The canonical SMILES for 5-chloro-3-(2-cyclopropylethylsulfonyl)-2-methylbenzoic acid is Cc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)CCC1CC1.
What is the InChIKey of 5-chloro-3-(2-cyclopropylethylsulfonyl)-2-methylbenzoic acid?
The InChIKey is FRMPIQNERMANCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4S/c1-8-11(13(15)16)6-10(14)7-12(8)19(17,18)5-4-9-2-3-9/h6-7,9H,2-5H2,1H3,(H,15,16).
What are the key properties of 5-chloro-3-(2-cyclopropylethylsulfonyl)-2-methylbenzoic acid?
5-chloro-3-(2-cyclopropylethylsulfonyl)-2-methylbenzoic acid has a molecular weight of 302.78 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2-cyclopropylethylsulfonyl)-2-methylbenzoic acid is sourced from PubChem (CID 82891153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).