2-chloro-4-(2-methylfuran-3-yl)sulfanylbenzoic acid

C12H9ClO3S — CID 107782660

IUPAC2-chloro-4-(2-methylfuran-3-yl)sulfanylbenzoic acid
SMILESCc1occc1Sc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H9ClO3S/c1-7-11(4-5-16-7)17-8-2-3-9(12(14)15)10(13)6-8/h2-6H,1H3,(H,14,15)
InChIKeyJJZRWEXILHQEGL-UHFFFAOYSA-N
MW268.72 g/mol
LogP4.09
Rot. Bonds3

About 2-chloro-4-(2-methylfuran-3-yl)sulfanylbenzoic acid

2-chloro-4-(2-methylfuran-3-yl)sulfanylbenzoic acid (PubChem CID 107782660) has the molecular formula C12H9ClO3S and a molecular weight of 268.72 g/mol. Its IUPAC name is 2-chloro-4-(2-methylfuran-3-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-chloro-4-(2-methylfuran-3-yl)sulfanylbenzoic acid
PubChem CID107782660
Molecular FormulaC12H9ClO3S
Molecular Weight268.72 g/mol
Exact Mass268.00
IUPAC Name2-chloro-4-(2-methylfuran-3-yl)sulfanylbenzoic acid
SMILESCc1occc1Sc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H9ClO3S/c1-7-11(4-5-16-7)17-8-2-3-9(12(14)15)10(13)6-8/h2-6H,1H3,(H,14,15)
InChIKeyJJZRWEXILHQEGL-UHFFFAOYSA-N
XLogP4.09
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-(2-methylfuran-3-yl)sulfanylpyridine-4-carboxylic acid
CID 107779233
2-chloro-4-hydroxysulfanylbenzoic acid
CID 145483656
2-chloro-4-(4-hydroxyphenyl)sulfanylbenzoic acid
CID 91879664
5-chloro-6-(2-methylfuran-3-yl)sulfanylpyridine-3-carboxylic acid
CID 107779300
2-amino-4-fluoro-5-(2-methylfuran-3-yl)sulfanylbenzoic acid
CID 114000883
4-tert-butylsulfanyl-2-chlorobenzoic acid
CID 62944763
2-chloro-4-(2-methylpropylsulfanyl)benzoic acid
CID 62944925
2-methyl-4-(2-methylfuran-3-yl)sulfanylaniline
CID 107779582
4-[4-(carboxymethyl)phenyl]sulfanyl-2-chlorobenzoic acid
CID 91878693
4-methyl-2-(2-methylfuran-3-yl)sulfanylpyrimidine-5-carboxylic acid
CID 107779278
2-chloro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 62947769
1-(2,4-dichlorophenyl)-2-(2-methylfuran-3-yl)sulfanylethanone
CID 107781186

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-methylfuran-3-yl)sulfanylbenzoic acid?
The IUPAC name of 2-chloro-4-(2-methylfuran-3-yl)sulfanylbenzoic acid (CID 107782660) is 2-chloro-4-(2-methylfuran-3-yl)sulfanylbenzoic acid.
What is the SMILES notation for 2-chloro-4-(2-methylfuran-3-yl)sulfanylbenzoic acid?
The canonical SMILES for 2-chloro-4-(2-methylfuran-3-yl)sulfanylbenzoic acid is Cc1occc1Sc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2-methylfuran-3-yl)sulfanylbenzoic acid?
The InChIKey is JJZRWEXILHQEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO3S/c1-7-11(4-5-16-7)17-8-2-3-9(12(14)15)10(13)6-8/h2-6H,1H3,(H,14,15).
What are the key properties of 2-chloro-4-(2-methylfuran-3-yl)sulfanylbenzoic acid?
2-chloro-4-(2-methylfuran-3-yl)sulfanylbenzoic acid has a molecular weight of 268.72 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-methylfuran-3-yl)sulfanylbenzoic acid is sourced from PubChem (CID 107782660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).