2-chloro-5-(2-methylsulfanylethylsulfamoyl)benzoic acid

C10H12ClNO4S2 — CID 43396102

IUPAC2-chloro-5-(2-methylsulfanylethylsulfamoyl)benzoic acid
SMILESCSCCNS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C10H12ClNO4S2/c1-17-5-4-12-18(15,16)7-2-3-9(11)8(6-7)10(13)14/h2-3,6,12H,4-5H2,1H3,(H,13,14)
InChIKeyTVZWHTADWWISRK-UHFFFAOYSA-N
MW309.80 g/mol
LogP1.68
Rot. Bonds6

About 2-chloro-5-(2-methylsulfanylethylsulfamoyl)benzoic acid

2-chloro-5-(2-methylsulfanylethylsulfamoyl)benzoic acid (PubChem CID 43396102) has the molecular formula C10H12ClNO4S2 and a molecular weight of 309.80 g/mol. Its IUPAC name is 2-chloro-5-(2-methylsulfanylethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(2-methylsulfanylethylsulfamoyl)benzoic acid
PubChem CID43396102
Molecular FormulaC10H12ClNO4S2
Molecular Weight309.80 g/mol
Exact Mass308.99
IUPAC Name2-chloro-5-(2-methylsulfanylethylsulfamoyl)benzoic acid
SMILESCSCCNS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C10H12ClNO4S2/c1-17-5-4-12-18(15,16)7-2-3-9(11)8(6-7)10(13)14/h2-3,6,12H,4-5H2,1H3,(H,13,14)
InChIKeyTVZWHTADWWISRK-UHFFFAOYSA-N
XLogP1.68
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-(4-methylsulfanylbutylsulfamoyl)benzoic acid
CID 104655035
2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid
CID 107090098
2-chloro-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid
CID 43420743
2-methoxy-5-(2-methylsulfanylethylsulfamoyl)benzoic acid
CID 43525950
2-chloro-5-(2-methylsulfonylethylsulfamoyl)benzoic acid
CID 60920912
2-chloro-5-(3-cyanopropylsulfamoyl)benzoic acid
CID 62667748
2-chloro-5-(2-methylprop-2-enylsulfamoyl)benzoic acid
CID 114615359
2-chloro-5-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43214152
2-chloro-5-(2-cyclopentylethylsulfamoyl)benzoic acid
CID 60734449
2-chloro-5-(2,2-dimethoxyethylsulfamoyl)benzoic acid
CID 78907701
2-chloro-4-(2-methylsulfonylethylsulfamoyl)benzoic acid
CID 107089953
2-chloro-4-(3-methoxypropylsulfamoyl)benzoic acid
CID 113437739

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(2-methylsulfanylethylsulfamoyl)benzoic acid?
The IUPAC name of 2-chloro-5-(2-methylsulfanylethylsulfamoyl)benzoic acid (CID 43396102) is 2-chloro-5-(2-methylsulfanylethylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-chloro-5-(2-methylsulfanylethylsulfamoyl)benzoic acid?
The canonical SMILES for 2-chloro-5-(2-methylsulfanylethylsulfamoyl)benzoic acid is CSCCNS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-(2-methylsulfanylethylsulfamoyl)benzoic acid?
The InChIKey is TVZWHTADWWISRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO4S2/c1-17-5-4-12-18(15,16)7-2-3-9(11)8(6-7)10(13)14/h2-3,6,12H,4-5H2,1H3,(H,13,14).
What are the key properties of 2-chloro-5-(2-methylsulfanylethylsulfamoyl)benzoic acid?
2-chloro-5-(2-methylsulfanylethylsulfamoyl)benzoic acid has a molecular weight of 309.80 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(2-methylsulfanylethylsulfamoyl)benzoic acid is sourced from PubChem (CID 43396102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).