2-chloro-6-(2-methylsulfonylethylsulfanyl)benzoic acid

C10H11ClO4S2 — CID 55245659

IUPAC2-chloro-6-(2-methylsulfonylethylsulfanyl)benzoic acid
SMILESCS(=O)(=O)CCSc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C10H11ClO4S2/c1-17(14,15)6-5-16-8-4-2-3-7(11)9(8)10(12)13/h2-4H,5-6H2,1H3,(H,12,13)
InChIKeyPPINSXSCFKUMIB-UHFFFAOYSA-N
MW294.78 g/mol
LogP2.17
Rot. Bonds5

About 2-chloro-6-(2-methylsulfonylethylsulfanyl)benzoic acid

2-chloro-6-(2-methylsulfonylethylsulfanyl)benzoic acid (PubChem CID 55245659) has the molecular formula C10H11ClO4S2 and a molecular weight of 294.78 g/mol. Its IUPAC name is 2-chloro-6-(2-methylsulfonylethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-6-(2-methylsulfonylethylsulfanyl)benzoic acid
PubChem CID55245659
Molecular FormulaC10H11ClO4S2
Molecular Weight294.78 g/mol
Exact Mass293.98
IUPAC Name2-chloro-6-(2-methylsulfonylethylsulfanyl)benzoic acid
SMILESCS(=O)(=O)CCSc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C10H11ClO4S2/c1-17(14,15)6-5-16-8-4-2-3-7(11)9(8)10(12)13/h2-4H,5-6H2,1H3,(H,12,13)
InChIKeyPPINSXSCFKUMIB-UHFFFAOYSA-N
XLogP2.17
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine
CID 63805872
[2-ethylsulfanyl-6-(2-methylsulfonylethylsulfanyl)phenyl]methanamine
CID 113385985
2-chloro-6-(4-propan-2-ylphenyl)sulfanylbenzoic acid
CID 63513504
3-methyl-2-(2-methylsulfonylethylsulfanyl)benzoic acid
CID 107112693
CID 11251659
CID 11251659
4-(2-methylsulfonylethylsulfanyl)benzoic acid
CID 60917284
2-chloro-6-(2-ethylsulfonylethoxy)benzoic acid
CID 113276812
2-chloro-6-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 106495918
2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
CID 69231966
2-(2-methylsulfonylethylsulfanyl)-5-sulfamoylbenzoic acid
CID 63660072
acetic acid;2-amino-6-chlorobenzoic acid
CID 175066849
2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzoic acid
CID 55106047

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2-methylsulfonylethylsulfanyl)benzoic acid?
The IUPAC name of 2-chloro-6-(2-methylsulfonylethylsulfanyl)benzoic acid (CID 55245659) is 2-chloro-6-(2-methylsulfonylethylsulfanyl)benzoic acid.
What is the SMILES notation for 2-chloro-6-(2-methylsulfonylethylsulfanyl)benzoic acid?
The canonical SMILES for 2-chloro-6-(2-methylsulfonylethylsulfanyl)benzoic acid is CS(=O)(=O)CCSc1cccc(Cl)c1C(=O)O.
What is the InChIKey of 2-chloro-6-(2-methylsulfonylethylsulfanyl)benzoic acid?
The InChIKey is PPINSXSCFKUMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO4S2/c1-17(14,15)6-5-16-8-4-2-3-7(11)9(8)10(12)13/h2-4H,5-6H2,1H3,(H,12,13).
What are the key properties of 2-chloro-6-(2-methylsulfonylethylsulfanyl)benzoic acid?
2-chloro-6-(2-methylsulfonylethylsulfanyl)benzoic acid has a molecular weight of 294.78 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2-methylsulfonylethylsulfanyl)benzoic acid is sourced from PubChem (CID 55245659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).