2-phenylsulfanyl-5-sulfamoylbenzoic acid

C13H11NO4S2 — CID 43217535

IUPAC2-phenylsulfanyl-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1ccc(Sc2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C13H11NO4S2/c14-20(17,18)10-6-7-12(11(8-10)13(15)16)19-9-4-2-1-3-5-9/h1-8H,(H,15,16)(H2,14,17,18)
InChIKeyPKINVHSVFXWLPT-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.18
Rot. Bonds4

About 2-phenylsulfanyl-5-sulfamoylbenzoic acid

2-phenylsulfanyl-5-sulfamoylbenzoic acid (PubChem CID 43217535) has the molecular formula C13H11NO4S2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-phenylsulfanyl-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2-phenylsulfanyl-5-sulfamoylbenzoic acid
PubChem CID43217535
Molecular FormulaC13H11NO4S2
Molecular Weight309.37 g/mol
Exact Mass309.01
IUPAC Name2-phenylsulfanyl-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1ccc(Sc2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C13H11NO4S2/c14-20(17,18)10-6-7-12(11(8-10)13(15)16)19-9-4-2-1-3-5-9/h1-8H,(H,15,16)(H2,14,17,18)
InChIKeyPKINVHSVFXWLPT-UHFFFAOYSA-N
XLogP2.18
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-3-phenylsulfanylbenzenesulfonamide
CID 82899045
2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-sulfamoylbenzoic acid
CID 106921145
2-butan-2-ylsulfanyl-5-sulfamoylbenzoic acid
CID 43322728
2-cyclohexylsulfanyl-5-sulfamoylbenzoic acid
CID 60872682
2-(2-methylsulfonylethylsulfanyl)-5-sulfamoylbenzoic acid
CID 63660072
2-(3-methoxypropylsulfanyl)-5-sulfamoylbenzoic acid
CID 63856271
sodium;2-chloro-5-sulfamoylbenzoic acid;hydride
CID 174663116
4-(4-aminophenyl)sulfanylbenzene-1,3-dicarboxylic acid
CID 91879999
2,4-disulfamoylbenzoic acid
CID 70122290
5-azido-2-phenylsulfanylbenzoic acid
CID 169326412
5-amino-2-(3-chlorophenyl)sulfanylbenzoic acid
CID 62646131
4-(2-fluoro-4-sulfamoylphenyl)sulfanylpyridine-2-carboxylic acid
CID 79561859

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-5-sulfamoylbenzoic acid?
The IUPAC name of 2-phenylsulfanyl-5-sulfamoylbenzoic acid (CID 43217535) is 2-phenylsulfanyl-5-sulfamoylbenzoic acid.
What is the SMILES notation for 2-phenylsulfanyl-5-sulfamoylbenzoic acid?
The canonical SMILES for 2-phenylsulfanyl-5-sulfamoylbenzoic acid is NS(=O)(=O)c1ccc(Sc2ccccc2)c(C(=O)O)c1.
What is the InChIKey of 2-phenylsulfanyl-5-sulfamoylbenzoic acid?
The InChIKey is PKINVHSVFXWLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S2/c14-20(17,18)10-6-7-12(11(8-10)13(15)16)19-9-4-2-1-3-5-9/h1-8H,(H,15,16)(H2,14,17,18).
What are the key properties of 2-phenylsulfanyl-5-sulfamoylbenzoic acid?
2-phenylsulfanyl-5-sulfamoylbenzoic acid has a molecular weight of 309.37 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-5-sulfamoylbenzoic acid is sourced from PubChem (CID 43217535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).