(2-carbamoylphenyl) 2,6-difluorobenzenesulfonate

C13H9F2NO4S — CID 32937499

IUPAC(2-carbamoylphenyl) 2,6-difluorobenzenesulfonate
SMILESNC(=O)c1ccccc1OS(=O)(=O)c1c(F)cccc1F
InChIInChI=1S/C13H9F2NO4S/c14-9-5-3-6-10(15)12(9)21(18,19)20-11-7-2-1-4-8(11)13(16)17/h1-7H,(H2,16,17)
InChIKeyXMNWCXCLLQUHTJ-UHFFFAOYSA-N
MW313.28 g/mol
LogP1.83
Rot. Bonds4

About (2-carbamoylphenyl) 2,6-difluorobenzenesulfonate

(2-carbamoylphenyl) 2,6-difluorobenzenesulfonate (PubChem CID 32937499) has the molecular formula C13H9F2NO4S and a molecular weight of 313.28 g/mol. Its IUPAC name is (2-carbamoylphenyl) 2,6-difluorobenzenesulfonate.

Molecular Properties

Compound Name(2-carbamoylphenyl) 2,6-difluorobenzenesulfonate
PubChem CID32937499
Molecular FormulaC13H9F2NO4S
Molecular Weight313.28 g/mol
Exact Mass313.02
IUPAC Name(2-carbamoylphenyl) 2,6-difluorobenzenesulfonate
SMILESNC(=O)c1ccccc1OS(=O)(=O)c1c(F)cccc1F
InChIInChI=1S/C13H9F2NO4S/c14-9-5-3-6-10(15)12(9)21(18,19)20-11-7-2-1-4-8(11)13(16)17/h1-7H,(H2,16,17)
InChIKeyXMNWCXCLLQUHTJ-UHFFFAOYSA-N
XLogP1.83
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2,6-difluorophenyl)sulfonyl-methylamino]benzamide
CID 31579746
2-fluorobenzamide;dihydrochloride
CID 22563899
(2-carbamoylphenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate
CID 7938264
(2-carbamoylphenyl) 5-chloro-2-methylbenzenesulfonate
CID 34031546
(2,3,4,5,6-pentafluorophenyl) 2,6-difluorobenzenesulfonate
CID 7330487
quinolin-8-yl 2,6-difluorobenzenesulfonate
CID 30325132
(2-carbamoylphenyl) 4-bromo-3-methylbenzenesulfonate
CID 40604633
3-(4-fluorophenoxy)-2-sulfamoylbenzamide
CID 174799988
(2-carbamoylphenyl) hydrogen carbonate
CID 91199327
2-(fluoromethoxy)benzamide;hydrochloride
CID 141068067
2-fluoro-3-phenoxybenzamide
CID 58104414
2-(methylsulfonylmethoxy)benzamide
CID 118665617

Frequently Asked Questions

What is the IUPAC name of (2-carbamoylphenyl) 2,6-difluorobenzenesulfonate?
The IUPAC name of (2-carbamoylphenyl) 2,6-difluorobenzenesulfonate (CID 32937499) is (2-carbamoylphenyl) 2,6-difluorobenzenesulfonate.
What is the SMILES notation for (2-carbamoylphenyl) 2,6-difluorobenzenesulfonate?
The canonical SMILES for (2-carbamoylphenyl) 2,6-difluorobenzenesulfonate is NC(=O)c1ccccc1OS(=O)(=O)c1c(F)cccc1F.
What is the InChIKey of (2-carbamoylphenyl) 2,6-difluorobenzenesulfonate?
The InChIKey is XMNWCXCLLQUHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO4S/c14-9-5-3-6-10(15)12(9)21(18,19)20-11-7-2-1-4-8(11)13(16)17/h1-7H,(H2,16,17).
What are the key properties of (2-carbamoylphenyl) 2,6-difluorobenzenesulfonate?
(2-carbamoylphenyl) 2,6-difluorobenzenesulfonate has a molecular weight of 313.28 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbamoylphenyl) 2,6-difluorobenzenesulfonate is sourced from PubChem (CID 32937499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).