2,4-difluoro-5-(prop-2-enylsulfonylamino)benzoic acid

C10H9F2NO4S — CID 79672480

IUPAC2,4-difluoro-5-(prop-2-enylsulfonylamino)benzoic acid
SMILESC=CCS(=O)(=O)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C10H9F2NO4S/c1-2-3-18(16,17)13-9-4-6(10(14)15)7(11)5-8(9)12/h2,4-5,13H,1,3H2,(H,14,15)
InChIKeyZDMMSHNRLPGOGQ-UHFFFAOYSA-N
MW277.25 g/mol
LogP1.59
Rot. Bonds5

About 2,4-difluoro-5-(prop-2-enylsulfonylamino)benzoic acid

2,4-difluoro-5-(prop-2-enylsulfonylamino)benzoic acid (PubChem CID 79672480) has the molecular formula C10H9F2NO4S and a molecular weight of 277.25 g/mol. Its IUPAC name is 2,4-difluoro-5-(prop-2-enylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name2,4-difluoro-5-(prop-2-enylsulfonylamino)benzoic acid
PubChem CID79672480
Molecular FormulaC10H9F2NO4S
Molecular Weight277.25 g/mol
Exact Mass277.02
IUPAC Name2,4-difluoro-5-(prop-2-enylsulfonylamino)benzoic acid
SMILESC=CCS(=O)(=O)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C10H9F2NO4S/c1-2-3-18(16,17)13-9-4-6(10(14)15)7(11)5-8(9)12/h2,4-5,13H,1,3H2,(H,14,15)
InChIKeyZDMMSHNRLPGOGQ-UHFFFAOYSA-N
XLogP1.59
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chloroethylsulfonylamino)-2,4-difluorobenzoic acid
CID 107651242
2,4-difluoro-5-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 64629535
2,4-difluoro-5-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid
CID 61455459
2,3-dimethyl-5-(prop-2-enylsulfonylamino)benzoic acid
CID 79673185
2-chloro-5-(prop-2-enylsulfonylamino)benzoic acid
CID 79673875
4-bromo-3-(prop-2-enylsulfonylamino)benzoic acid
CID 107812686
5-(ethylamino)-2,4-difluorobenzoic acid
CID 43737186
5-[(2-bromoacetyl)amino]-2,4-difluorobenzoic acid
CID 63679678
5-(4-aminobutanoylamino)-2,4-difluorobenzoic acid
CID 43696525
2,4-difluoro-5-(4-methoxybutanoylamino)benzoic acid
CID 112729277
5-(4-chlorobutanoylamino)-2,4-difluorobenzoic acid
CID 55203672
2,4-difluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 61183363

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-(prop-2-enylsulfonylamino)benzoic acid?
The IUPAC name of 2,4-difluoro-5-(prop-2-enylsulfonylamino)benzoic acid (CID 79672480) is 2,4-difluoro-5-(prop-2-enylsulfonylamino)benzoic acid.
What is the SMILES notation for 2,4-difluoro-5-(prop-2-enylsulfonylamino)benzoic acid?
The canonical SMILES for 2,4-difluoro-5-(prop-2-enylsulfonylamino)benzoic acid is C=CCS(=O)(=O)Nc1cc(C(=O)O)c(F)cc1F.
What is the InChIKey of 2,4-difluoro-5-(prop-2-enylsulfonylamino)benzoic acid?
The InChIKey is ZDMMSHNRLPGOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO4S/c1-2-3-18(16,17)13-9-4-6(10(14)15)7(11)5-8(9)12/h2,4-5,13H,1,3H2,(H,14,15).
What are the key properties of 2,4-difluoro-5-(prop-2-enylsulfonylamino)benzoic acid?
2,4-difluoro-5-(prop-2-enylsulfonylamino)benzoic acid has a molecular weight of 277.25 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-(prop-2-enylsulfonylamino)benzoic acid is sourced from PubChem (CID 79672480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).