4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoic acid

C14H11F2NO4S2 — CID 3796609

IUPAC4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoic acid
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)
InChIKeySJGLSXQBPIJTSK-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.50
Rot. Bonds6

About 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoic acid

4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoic acid (PubChem CID 3796609) has the molecular formula C14H11F2NO4S2 and a molecular weight of 359.38 g/mol. Its IUPAC name is 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoic acid
PubChem CID3796609
Molecular FormulaC14H11F2NO4S2
Molecular Weight359.38 g/mol
Exact Mass359.01
IUPAC Name4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoic acid
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)
InChIKeySJGLSXQBPIJTSK-UHFFFAOYSA-N
XLogP3.50
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoic acid (CID 3796609) is 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)cc1.
What is the InChIKey of 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is SJGLSXQBPIJTSK-UHFFFAOYSA-N. 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).
What are the key properties of 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoic acid?
4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 359.38 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 3796609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).