2,4-dichloro-5-(2-methylsulfinylpropylsulfamoyl)benzoic acid

C11H13Cl2NO5S2 — CID 104656139

IUPAC2,4-dichloro-5-(2-methylsulfinylpropylsulfamoyl)benzoic acid
SMILESCC(CNS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl)S(C)=O
InChIInChI=1S/C11H13Cl2NO5S2/c1-6(20(2)17)5-14-21(18,19)10-3-7(11(15)16)8(12)4-9(10)13/h3-4,6,14H,5H2,1-2H3,(H,15,16)
InChIKeyJISCXJPNJUZERT-UHFFFAOYSA-N
MW374.27 g/mol
LogP1.74
Rot. Bonds6

About 2,4-dichloro-5-(2-methylsulfinylpropylsulfamoyl)benzoic acid

2,4-dichloro-5-(2-methylsulfinylpropylsulfamoyl)benzoic acid (PubChem CID 104656139) has the molecular formula C11H13Cl2NO5S2 and a molecular weight of 374.27 g/mol. Its IUPAC name is 2,4-dichloro-5-(2-methylsulfinylpropylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2,4-dichloro-5-(2-methylsulfinylpropylsulfamoyl)benzoic acid
PubChem CID104656139
Molecular FormulaC11H13Cl2NO5S2
Molecular Weight374.27 g/mol
Exact Mass372.96
IUPAC Name2,4-dichloro-5-(2-methylsulfinylpropylsulfamoyl)benzoic acid
SMILESCC(CNS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl)S(C)=O
InChIInChI=1S/C11H13Cl2NO5S2/c1-6(20(2)17)5-14-21(18,19)10-3-7(11(15)16)8(12)4-9(10)13/h3-4,6,14H,5H2,1-2H3,(H,15,16)
InChIKeyJISCXJPNJUZERT-UHFFFAOYSA-N
XLogP1.74
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.27
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoic acid
CID 877955
2-chloro-4-(2-methylsulfinylpropylsulfamoyl)benzoic acid
CID 104656097
2,4-dichloro-5-(2,2-difluoroethylsulfamoyl)benzoic acid
CID 115405532
2,4-dichloro-5-(2,3-dihydroxypropylsulfamoyl)benzoic acid
CID 66170591
2,4-dichloro-5-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 65107865
2,4-dichloro-5-(3,3-dimethylbutylsulfamoyl)benzoic acid
CID 115581011
4-methyl-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid
CID 104656134
2,4-dichloro-5-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoic acid
CID 93081651
2,4-dichloro-5-(hexylsulfamoyl)benzoic acid
CID 43237922
2,4-dichloro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
CID 65108091
2,4-dichloro-5-(chlorosulfamoyl)benzoic acid
CID 141397488
4-bromo-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid
CID 104656137

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-(2-methylsulfinylpropylsulfamoyl)benzoic acid?
The IUPAC name of 2,4-dichloro-5-(2-methylsulfinylpropylsulfamoyl)benzoic acid (CID 104656139) is 2,4-dichloro-5-(2-methylsulfinylpropylsulfamoyl)benzoic acid.
What is the SMILES notation for 2,4-dichloro-5-(2-methylsulfinylpropylsulfamoyl)benzoic acid?
The canonical SMILES for 2,4-dichloro-5-(2-methylsulfinylpropylsulfamoyl)benzoic acid is CC(CNS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl)S(C)=O.
What is the InChIKey of 2,4-dichloro-5-(2-methylsulfinylpropylsulfamoyl)benzoic acid?
The InChIKey is JISCXJPNJUZERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO5S2/c1-6(20(2)17)5-14-21(18,19)10-3-7(11(15)16)8(12)4-9(10)13/h3-4,6,14H,5H2,1-2H3,(H,15,16).
What are the key properties of 2,4-dichloro-5-(2-methylsulfinylpropylsulfamoyl)benzoic acid?
2,4-dichloro-5-(2-methylsulfinylpropylsulfamoyl)benzoic acid has a molecular weight of 374.27 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-(2-methylsulfinylpropylsulfamoyl)benzoic acid is sourced from PubChem (CID 104656139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).