2-carbamoyl-4,5-difluorobenzenesulfonic acid

C7H5F2NO4S — CID 157144700

IUPAC2-carbamoyl-4,5-difluorobenzenesulfonic acid
SMILESNC(=O)c1cc(F)c(F)cc1S(=O)(=O)O
InChIInChI=1S/C7H5F2NO4S/c8-4-1-3(7(10)11)6(2-5(4)9)15(12,13)14/h1-2H,(H2,10,11)(H,12,13,14)
InChIKeyUEYWHPVSWBWENX-UHFFFAOYSA-N
MW237.18 g/mol
LogP0.31
Rot. Bonds2

About 2-carbamoyl-4,5-difluorobenzenesulfonic acid

2-carbamoyl-4,5-difluorobenzenesulfonic acid (PubChem CID 157144700) has the molecular formula C7H5F2NO4S and a molecular weight of 237.18 g/mol. Its IUPAC name is 2-carbamoyl-4,5-difluorobenzenesulfonic acid.

Molecular Properties

Compound Name2-carbamoyl-4,5-difluorobenzenesulfonic acid
PubChem CID157144700
Molecular FormulaC7H5F2NO4S
Molecular Weight237.18 g/mol
Exact Mass236.99
IUPAC Name2-carbamoyl-4,5-difluorobenzenesulfonic acid
SMILESNC(=O)c1cc(F)c(F)cc1S(=O)(=O)O
InChIInChI=1S/C7H5F2NO4S/c8-4-1-3(7(10)11)6(2-5(4)9)15(12,13)14/h1-2H,(H2,10,11)(H,12,13,14)
InChIKeyUEYWHPVSWBWENX-UHFFFAOYSA-N
XLogP0.31
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-carbamoyl-6-[(4,5-difluoro-2-sulfobenzoyl)amino]-3,4,5-trifluorobenzenesulfonic acid
CID 139941542
2-amino-4,5-difluorobenzamide
CID 16640510
2-(ethylamino)-4,5-difluorobenzamide
CID 174841980
5-carbamoyl-4-hydroxy-2,3-dimethylbenzenesulfonic acid
CID 141021673
3-carbamoyl-2,6-dichloro-5-fluorobenzenesulfonyl chloride
CID 65367638
2-carbonochloridoyl-5-chlorobenzenesulfonic acid
CID 141290321
sodium;2-carbamoyl-5-nitrobenzenesulfonic acid;hydride
CID 173084688
2,3,5-trifluorobenzene-1,4-dicarboxamide
CID 87161201
4-fluoro-2,5-dimethylbenzamide
CID 119025196
4-bromo-2,5-difluorobenzamide
CID 53418047
4-bromo-5-carbamoyl-2-fluorobenzenesulfonyl chloride
CID 65368132
2,4-dibromo-3,5-difluorobenzamide
CID 119007128

Frequently Asked Questions

What is the IUPAC name of 2-carbamoyl-4,5-difluorobenzenesulfonic acid?
The IUPAC name of 2-carbamoyl-4,5-difluorobenzenesulfonic acid (CID 157144700) is 2-carbamoyl-4,5-difluorobenzenesulfonic acid.
What is the SMILES notation for 2-carbamoyl-4,5-difluorobenzenesulfonic acid?
The canonical SMILES for 2-carbamoyl-4,5-difluorobenzenesulfonic acid is NC(=O)c1cc(F)c(F)cc1S(=O)(=O)O.
What is the InChIKey of 2-carbamoyl-4,5-difluorobenzenesulfonic acid?
The InChIKey is UEYWHPVSWBWENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F2NO4S/c8-4-1-3(7(10)11)6(2-5(4)9)15(12,13)14/h1-2H,(H2,10,11)(H,12,13,14).
What are the key properties of 2-carbamoyl-4,5-difluorobenzenesulfonic acid?
2-carbamoyl-4,5-difluorobenzenesulfonic acid has a molecular weight of 237.18 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoyl-4,5-difluorobenzenesulfonic acid is sourced from PubChem (CID 157144700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).