2-chloro-4-(2-methylsulfinylpropylsulfamoyl)benzoic acid

C11H14ClNO5S2 — CID 104656097

IUPAC2-chloro-4-(2-methylsulfinylpropylsulfamoyl)benzoic acid
SMILESCC(CNS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1)S(C)=O
InChIInChI=1S/C11H14ClNO5S2/c1-7(19(2)16)6-13-20(17,18)8-3-4-9(11(14)15)10(12)5-8/h3-5,7,13H,6H2,1-2H3,(H,14,15)
InChIKeyMSNRAXLVZNOBQG-UHFFFAOYSA-N
MW339.82 g/mol
LogP1.08
Rot. Bonds6

About 2-chloro-4-(2-methylsulfinylpropylsulfamoyl)benzoic acid

2-chloro-4-(2-methylsulfinylpropylsulfamoyl)benzoic acid (PubChem CID 104656097) has the molecular formula C11H14ClNO5S2 and a molecular weight of 339.82 g/mol. Its IUPAC name is 2-chloro-4-(2-methylsulfinylpropylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(2-methylsulfinylpropylsulfamoyl)benzoic acid
PubChem CID104656097
Molecular FormulaC11H14ClNO5S2
Molecular Weight339.82 g/mol
Exact Mass339.00
IUPAC Name2-chloro-4-(2-methylsulfinylpropylsulfamoyl)benzoic acid
SMILESCC(CNS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1)S(C)=O
InChIInChI=1S/C11H14ClNO5S2/c1-7(19(2)16)6-13-20(17,18)8-3-4-9(11(14)15)10(12)5-8/h3-5,7,13H,6H2,1-2H3,(H,14,15)
InChIKeyMSNRAXLVZNOBQG-UHFFFAOYSA-N
XLogP1.08
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-(2-methylpropylsulfamoyl)benzoic acid
CID 113437740
2,4-dichloro-5-(2-methylsulfinylpropylsulfamoyl)benzoic acid
CID 104656139
2-chloro-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 107090099
2-chloro-4-(2-ethylsulfinylethylsulfamoyl)benzoic acid
CID 107090287
2-chloro-4-(2-methylprop-2-enylsulfamoyl)benzoic acid
CID 107090333
2-chloro-4-(2-methylsulfonylethylsulfamoyl)benzoic acid
CID 107089953
2-chloro-5-(2,2-dimethoxyethylsulfamoyl)benzoic acid
CID 78907701
2-chloro-4-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 107089911
2-[4-(2-methylsulfinylpropylsulfamoyl)phenoxy]acetic acid
CID 104656122
4-[2-(carbamoylamino)ethylsulfamoyl]-2-chlorobenzoic acid
CID 107090234
2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid
CID 107090098
2-chloro-4-(3-methoxypropylsulfamoyl)benzoic acid
CID 113437739

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-methylsulfinylpropylsulfamoyl)benzoic acid?
The IUPAC name of 2-chloro-4-(2-methylsulfinylpropylsulfamoyl)benzoic acid (CID 104656097) is 2-chloro-4-(2-methylsulfinylpropylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-chloro-4-(2-methylsulfinylpropylsulfamoyl)benzoic acid?
The canonical SMILES for 2-chloro-4-(2-methylsulfinylpropylsulfamoyl)benzoic acid is CC(CNS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1)S(C)=O.
What is the InChIKey of 2-chloro-4-(2-methylsulfinylpropylsulfamoyl)benzoic acid?
The InChIKey is MSNRAXLVZNOBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO5S2/c1-7(19(2)16)6-13-20(17,18)8-3-4-9(11(14)15)10(12)5-8/h3-5,7,13H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-chloro-4-(2-methylsulfinylpropylsulfamoyl)benzoic acid?
2-chloro-4-(2-methylsulfinylpropylsulfamoyl)benzoic acid has a molecular weight of 339.82 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-methylsulfinylpropylsulfamoyl)benzoic acid is sourced from PubChem (CID 104656097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).