4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate

C14H10F2NO4S2- — CID 7062499

IUPAC4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate
SMILESO=C([O-])c1ccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)cc1
InChIInChI=1S/C14H11F2NO4S2/c15-14(16)22-11-5-3-10(4-6-11)17-23(20,21)12-7-1-9(2-8-12)13(18)19/h1-8,14,17H,(H,18,19)/p-1
InChIKeySJGLSXQBPIJTSK-UHFFFAOYSA-M
MW358.37 g/mol
LogP2.17
Rot. Bonds6

About 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate

4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate (PubChem CID 7062499) has the molecular formula C14H10F2NO4S2- and a molecular weight of 358.37 g/mol. Its IUPAC name is 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Name4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate
PubChem CID7062499
Molecular FormulaC14H10F2NO4S2-
Molecular Weight358.37 g/mol
Exact Mass358.00
IUPAC Name4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate
SMILESO=C([O-])c1ccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)cc1
InChIInChI=1S/C14H11F2NO4S2/c15-14(16)22-11-5-3-10(4-6-11)17-23(20,21)12-7-1-9(2-8-12)13(18)19/h1-8,14,17H,(H,18,19)/p-1
InChIKeySJGLSXQBPIJTSK-UHFFFAOYSA-M
XLogP2.17
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(([3-(Trifluoromethyl)phenyl]sulfonyl)amino)benzoic acid
CID 2062366
4-[(3-Boronophenyl)sulfamoyl]benzoic acid
CID 52940008
2-({[2-(Trifluoromethyl)phenyl]sulfonyl}amino)benzoic acid
CID 697912
4-(4-Aminophenyl)sulfonylbenzoic acid
CID 257489
4-(Phenylsulfamoyl)benzoic acid
CID 229359
Methyl 4-({[4-(methylthio)phenyl]sulfonyl}amino)benzoate
CID 961729
4-Fluoro-3-(phenylsulfamoyl)benzoic acid
CID 699907
3-{[(4-Methylphenyl)sulfonyl]amino}benzoic acid
CID 285710
4-[(4-Methylphenyl)sulfamoyl]benzoic acid
CID 2403526
4-((2-Methylphenyl)sulfamoyl)benzoic acid
CID 2357280
ST50134595
CID 697779
3-(Phenylsulfamoyl)benzoic acid
CID 759339

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate?
The IUPAC name of 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate (CID 7062499) is 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate is O=C([O-])c1ccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)cc1.
What is the InChIKey of 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate?
The InChIKey is SJGLSXQBPIJTSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11F2NO4S2/c15-14(16)22-11-5-3-10(4-6-11)17-23(20,21)12-7-1-9(2-8-12)13(18)19/h1-8,14,17H,(H,18,19)/p-1.
What are the key properties of 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate?
4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate has a molecular weight of 358.37 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 7062499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).