2-(2-methylsulfonylethylsulfanyl)-5-sulfamoylbenzoic acid

C10H13NO6S3 — CID 63660072

IUPAC2-(2-methylsulfonylethylsulfanyl)-5-sulfamoylbenzoic acid
SMILESCS(=O)(=O)CCSc1ccc(S(N)(=O)=O)cc1C(=O)O
InChIInChI=1S/C10H13NO6S3/c1-19(14,15)5-4-18-9-3-2-7(20(11,16)17)6-8(9)10(12)13/h2-3,6H,4-5H2,1H3,(H,12,13)(H2,11,16,17)
InChIKeyFBKDTRBVZWGUIL-UHFFFAOYSA-N
MW339.42 g/mol
LogP0.17
Rot. Bonds6

About 2-(2-methylsulfonylethylsulfanyl)-5-sulfamoylbenzoic acid

2-(2-methylsulfonylethylsulfanyl)-5-sulfamoylbenzoic acid (PubChem CID 63660072) has the molecular formula C10H13NO6S3 and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-(2-methylsulfonylethylsulfanyl)-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2-(2-methylsulfonylethylsulfanyl)-5-sulfamoylbenzoic acid
PubChem CID63660072
Molecular FormulaC10H13NO6S3
Molecular Weight339.42 g/mol
Exact Mass338.99
IUPAC Name2-(2-methylsulfonylethylsulfanyl)-5-sulfamoylbenzoic acid
SMILESCS(=O)(=O)CCSc1ccc(S(N)(=O)=O)cc1C(=O)O
InChIInChI=1S/C10H13NO6S3/c1-19(14,15)5-4-18-9-3-2-7(20(11,16)17)6-8(9)10(12)13/h2-3,6H,4-5H2,1H3,(H,12,13)(H2,11,16,17)
InChIKeyFBKDTRBVZWGUIL-UHFFFAOYSA-N
XLogP0.17
TPSA131.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-methoxypropylsulfanyl)-5-sulfamoylbenzoic acid
CID 63856271
2-butan-2-ylsulfanyl-5-sulfamoylbenzoic acid
CID 43322728
2-phenylsulfanyl-5-sulfamoylbenzoic acid
CID 43217535
2-bromo-4-(2-methylsulfonylethylsulfanyl)benzoic acid
CID 107282695
methyl 3-(2-amino-4-sulfamoylphenyl)sulfanylpropanoate
CID 43617667
5-fluorosulfonyl-2-hexadecylsulfanylbenzoic acid
CID 3618475
5-(dimethylsulfamoyl)-2-ethylsulfanylbenzoic acid
CID 61379170
2-cyclohexylsulfanyl-5-sulfamoylbenzoic acid
CID 60872682
2-ethyl-4-sulfamoylbenzoic acid
CID 68595259
2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-sulfamoylbenzoic acid
CID 106921145
3-methyl-2-(2-methylsulfonylethylsulfanyl)benzoic acid
CID 107112693
2-(butan-2-ylamino)-5-sulfamoylbenzoic acid
CID 43088437

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfonylethylsulfanyl)-5-sulfamoylbenzoic acid?
The IUPAC name of 2-(2-methylsulfonylethylsulfanyl)-5-sulfamoylbenzoic acid (CID 63660072) is 2-(2-methylsulfonylethylsulfanyl)-5-sulfamoylbenzoic acid.
What is the SMILES notation for 2-(2-methylsulfonylethylsulfanyl)-5-sulfamoylbenzoic acid?
The canonical SMILES for 2-(2-methylsulfonylethylsulfanyl)-5-sulfamoylbenzoic acid is CS(=O)(=O)CCSc1ccc(S(N)(=O)=O)cc1C(=O)O.
What is the InChIKey of 2-(2-methylsulfonylethylsulfanyl)-5-sulfamoylbenzoic acid?
The InChIKey is FBKDTRBVZWGUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO6S3/c1-19(14,15)5-4-18-9-3-2-7(20(11,16)17)6-8(9)10(12)13/h2-3,6H,4-5H2,1H3,(H,12,13)(H2,11,16,17).
What are the key properties of 2-(2-methylsulfonylethylsulfanyl)-5-sulfamoylbenzoic acid?
2-(2-methylsulfonylethylsulfanyl)-5-sulfamoylbenzoic acid has a molecular weight of 339.42 g/mol, XLogP of 0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfonylethylsulfanyl)-5-sulfamoylbenzoic acid is sourced from PubChem (CID 63660072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).