3,6-difluoro-2-nitrobenzenesulfonamide

C6H4F2N2O4S — CID 171030354

IUPAC3,6-difluoro-2-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1c(F)ccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C6H4F2N2O4S/c7-3-1-2-4(8)6(15(9,13)14)5(3)10(11)12/h1-2H,(H2,9,13,14)
InChIKeyXTGWFZCGCVLDAS-UHFFFAOYSA-N
MW238.17 g/mol
LogP0.52
Rot. Bonds2

About 3,6-difluoro-2-nitrobenzenesulfonamide

3,6-difluoro-2-nitrobenzenesulfonamide (PubChem CID 171030354) has the molecular formula C6H4F2N2O4S and a molecular weight of 238.17 g/mol. Its IUPAC name is 3,6-difluoro-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3,6-difluoro-2-nitrobenzenesulfonamide
PubChem CID171030354
Molecular FormulaC6H4F2N2O4S
Molecular Weight238.17 g/mol
Exact Mass237.99
IUPAC Name3,6-difluoro-2-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1c(F)ccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C6H4F2N2O4S/c7-3-1-2-4(8)6(15(9,13)14)5(3)10(11)12/h1-2H,(H2,9,13,14)
InChIKeyXTGWFZCGCVLDAS-UHFFFAOYSA-N
XLogP0.52
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,6-difluoro-2-nitrobenzenesulfonyl chloride
CID 131500772
3-bromo-4-fluoro-2-nitrobenzenesulfonamide
CID 131342277
1-(chloromethyl)-2,4-difluoro-3-nitrobenzene
CID 67924530
2-bromo-1,4-difluoro-3-nitrobenzene
CID 118807842
3,6-difluoro-2-nitrobenzamide
CID 131169296
2-bromo-4-fluoro-3-nitroaniline
CID 119019567
3-(chloromethyl)-6-fluoro-2-nitroaniline
CID 130848231
3-chloro-6-fluoro-2-nitroaniline
CID 123133688
(2,4-difluoro-3-nitrophenyl)methanol
CID 118991228
1,4-difluoro-2-nitro-3-(trifluoromethyl)benzene
CID 164597128
6-bromo-2,3-difluorobenzenesulfonamide
CID 171004866
5-(difluoromethyl)-2-methyl-4-nitropyridine-3-sulfonamide
CID 133098943

Frequently Asked Questions

What is the IUPAC name of 3,6-difluoro-2-nitrobenzenesulfonamide?
The IUPAC name of 3,6-difluoro-2-nitrobenzenesulfonamide (CID 171030354) is 3,6-difluoro-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3,6-difluoro-2-nitrobenzenesulfonamide?
The canonical SMILES for 3,6-difluoro-2-nitrobenzenesulfonamide is NS(=O)(=O)c1c(F)ccc(F)c1[N+](=O)[O-].
What is the InChIKey of 3,6-difluoro-2-nitrobenzenesulfonamide?
The InChIKey is XTGWFZCGCVLDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F2N2O4S/c7-3-1-2-4(8)6(15(9,13)14)5(3)10(11)12/h1-2H,(H2,9,13,14).
What are the key properties of 3,6-difluoro-2-nitrobenzenesulfonamide?
3,6-difluoro-2-nitrobenzenesulfonamide has a molecular weight of 238.17 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-difluoro-2-nitrobenzenesulfonamide is sourced from PubChem (CID 171030354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).