2,3-difluoro-4-methylbenzenesulfonamide;2,3-difluoro-4-sulfamoylbenzoic acid

C14H12F4N2O6S2 — CID 167706684

IUPAC2,3-difluoro-4-methylbenzenesulfonamide;2,3-difluoro-4-sulfamoylbenzoic acid
SMILESCc1ccc(S(N)(=O)=O)c(F)c1F.NS(=O)(=O)c1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C7H5F2NO4S.C7H7F2NO2S/c8-5-3(7(11)12)1-2-4(6(5)9)15(10,13)14;1-4-2-3-5(13(10,11)12)7(9)6(4)8/h1-2H,(H,11,12)(H2,10,13,14);2-3H,1H3,(H2,10,11,12)
InChIKeyZEUQXIGANUOQRQ-UHFFFAOYSA-N
MW444.38 g/mol
LogP1.23
Rot. Bonds3

About 2,3-difluoro-4-methylbenzenesulfonamide;2,3-difluoro-4-sulfamoylbenzoic acid

2,3-difluoro-4-methylbenzenesulfonamide;2,3-difluoro-4-sulfamoylbenzoic acid (PubChem CID 167706684) has the molecular formula C14H12F4N2O6S2 and a molecular weight of 444.38 g/mol. Its IUPAC name is 2,3-difluoro-4-methylbenzenesulfonamide;2,3-difluoro-4-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-methylbenzenesulfonamide;2,3-difluoro-4-sulfamoylbenzoic acid
PubChem CID167706684
Molecular FormulaC14H12F4N2O6S2
Molecular Weight444.38 g/mol
Exact Mass444.01
IUPAC Name2,3-difluoro-4-methylbenzenesulfonamide;2,3-difluoro-4-sulfamoylbenzoic acid
SMILESCc1ccc(S(N)(=O)=O)c(F)c1F.NS(=O)(=O)c1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C7H5F2NO4S.C7H7F2NO2S/c8-5-3(7(11)12)1-2-4(6(5)9)15(10,13)14;1-4-2-3-5(13(10,11)12)7(9)6(4)8/h1-2H,(H,11,12)(H2,10,13,14);2-3H,1H3,(H2,10,11,12)
InChIKeyZEUQXIGANUOQRQ-UHFFFAOYSA-N
XLogP1.23
TPSA157.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-methylbenzenesulfonamide;2,3-difluoro-4-sulfamoylbenzoic acid?
The IUPAC name of 2,3-difluoro-4-methylbenzenesulfonamide;2,3-difluoro-4-sulfamoylbenzoic acid (CID 167706684) is 2,3-difluoro-4-methylbenzenesulfonamide;2,3-difluoro-4-sulfamoylbenzoic acid.
What is the SMILES notation for 2,3-difluoro-4-methylbenzenesulfonamide;2,3-difluoro-4-sulfamoylbenzoic acid?
The canonical SMILES for 2,3-difluoro-4-methylbenzenesulfonamide;2,3-difluoro-4-sulfamoylbenzoic acid is Cc1ccc(S(N)(=O)=O)c(F)c1F.NS(=O)(=O)c1ccc(C(=O)O)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-methylbenzenesulfonamide;2,3-difluoro-4-sulfamoylbenzoic acid?
The InChIKey is ZEUQXIGANUOQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F2NO4S.C7H7F2NO2S/c8-5-3(7(11)12)1-2-4(6(5)9)15(10,13)14;1-4-2-3-5(13(10,11)12)7(9)6(4)8/h1-2H,(H,11,12)(H2,10,13,14);2-3H,1H3,(H2,10,11,12).
What are the key properties of 2,3-difluoro-4-methylbenzenesulfonamide;2,3-difluoro-4-sulfamoylbenzoic acid?
2,3-difluoro-4-methylbenzenesulfonamide;2,3-difluoro-4-sulfamoylbenzoic acid has a molecular weight of 444.38 g/mol, XLogP of 1.23, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-methylbenzenesulfonamide;2,3-difluoro-4-sulfamoylbenzoic acid is sourced from PubChem (CID 167706684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).