2-chloro-4-(4-methylthiophen-2-yl)benzoic acid

C12H9ClO2S — CID 53445529

IUPAC2-chloro-4-(4-methylthiophen-2-yl)benzoic acid
SMILESCc1csc(-c2ccc(C(=O)O)c(Cl)c2)c1
InChIInChI=1S/C12H9ClO2S/c1-7-4-11(16-6-7)8-2-3-9(12(14)15)10(13)5-8/h2-6H,1H3,(H,14,15)
InChIKeyCRKXSNNUYWVLES-UHFFFAOYSA-N
MW252.72 g/mol
LogP4.08
Rot. Bonds2

About 2-chloro-4-(4-methylthiophen-2-yl)benzoic acid

2-chloro-4-(4-methylthiophen-2-yl)benzoic acid (PubChem CID 53445529) has the molecular formula C12H9ClO2S and a molecular weight of 252.72 g/mol. Its IUPAC name is 2-chloro-4-(4-methylthiophen-2-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(4-methylthiophen-2-yl)benzoic acid
PubChem CID53445529
Molecular FormulaC12H9ClO2S
Molecular Weight252.72 g/mol
Exact Mass252.00
IUPAC Name2-chloro-4-(4-methylthiophen-2-yl)benzoic acid
SMILESCc1csc(-c2ccc(C(=O)O)c(Cl)c2)c1
InChIInChI=1S/C12H9ClO2S/c1-7-4-11(16-6-7)8-2-3-9(12(14)15)10(13)5-8/h2-6H,1H3,(H,14,15)
InChIKeyCRKXSNNUYWVLES-UHFFFAOYSA-N
XLogP4.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.72
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-4-(4-methylthiophen-2-yl)benzoic acid
CID 172650087
2-fluoro-4-(4-methylthiophen-2-yl)benzoic acid
CID 53445563
5-(4-methylthiophen-2-yl)-2-(trifluoromethoxy)benzoic acid
CID 172650133
2-chloro-4-(3-methylthiophen-2-yl)benzoic acid
CID 53445525
2-chloro-4-phenylbenzoic acid
CID 21487426
[2-chloro-5-(4-methylthiophen-2-yl)phenyl]methanol
CID 172650124
2-methyl-3-(4-methylthiophen-2-yl)benzoic acid
CID 53445619
2-(3-chlorophenyl)-4-methylthiophene
CID 173145539
4-(3-carbamoyl-4-chlorophenyl)-2-chlorobenzoic acid
CID 53228066
2-chloro-6-(4-methylthiophen-2-yl)pyridine-4-carboxylic acid
CID 86257397
2-chloro-5-(4-methylphenyl)benzoic acid;ethane
CID 143170543
2-chloro-4-(3-fluoro-2-methylphenyl)benzoic acid
CID 53225530

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-methylthiophen-2-yl)benzoic acid?
The IUPAC name of 2-chloro-4-(4-methylthiophen-2-yl)benzoic acid (CID 53445529) is 2-chloro-4-(4-methylthiophen-2-yl)benzoic acid.
What is the SMILES notation for 2-chloro-4-(4-methylthiophen-2-yl)benzoic acid?
The canonical SMILES for 2-chloro-4-(4-methylthiophen-2-yl)benzoic acid is Cc1csc(-c2ccc(C(=O)O)c(Cl)c2)c1.
What is the InChIKey of 2-chloro-4-(4-methylthiophen-2-yl)benzoic acid?
The InChIKey is CRKXSNNUYWVLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO2S/c1-7-4-11(16-6-7)8-2-3-9(12(14)15)10(13)5-8/h2-6H,1H3,(H,14,15).
What are the key properties of 2-chloro-4-(4-methylthiophen-2-yl)benzoic acid?
2-chloro-4-(4-methylthiophen-2-yl)benzoic acid has a molecular weight of 252.72 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-methylthiophen-2-yl)benzoic acid is sourced from PubChem (CID 53445529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).