2-(difluoromethoxy)-5-formyl-4-nitrobenzenesulfonamide

C8H6F2N2O6S — CID 171027507

IUPAC2-(difluoromethoxy)-5-formyl-4-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cc(C=O)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C8H6F2N2O6S/c9-8(10)18-6-2-5(12(14)15)4(3-13)1-7(6)19(11,16)17/h1-3,8H,(H2,11,16,17)
InChIKeySTMUKGUWEDVCCK-UHFFFAOYSA-N
MW296.21 g/mol
LogP0.66
Rot. Bonds5

About 2-(difluoromethoxy)-5-formyl-4-nitrobenzenesulfonamide

2-(difluoromethoxy)-5-formyl-4-nitrobenzenesulfonamide (PubChem CID 171027507) has the molecular formula C8H6F2N2O6S and a molecular weight of 296.21 g/mol. Its IUPAC name is 2-(difluoromethoxy)-5-formyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-(difluoromethoxy)-5-formyl-4-nitrobenzenesulfonamide
PubChem CID171027507
Molecular FormulaC8H6F2N2O6S
Molecular Weight296.21 g/mol
Exact Mass295.99
IUPAC Name2-(difluoromethoxy)-5-formyl-4-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cc(C=O)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C8H6F2N2O6S/c9-8(10)18-6-2-5(12(14)15)4(3-13)1-7(6)19(11,16)17/h1-3,8H,(H2,11,16,17)
InChIKeySTMUKGUWEDVCCK-UHFFFAOYSA-N
XLogP0.66
TPSA129.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(difluoromethoxy)-4-formyl-5-nitrobenzoic acid
CID 171027654
3-(difluoromethoxy)-2-fluoro-5-nitrobenzaldehyde
CID 171031916
4,5-dibromo-2-(difluoromethoxy)benzenesulfonamide
CID 118852223
5-chloro-2-(difluoromethoxy)-3-nitrobenzaldehyde
CID 171005168
6-(difluoromethoxy)-2-fluoro-3-nitrobenzaldehyde
CID 171031933
5-bromo-2-nitro-4-propan-2-yloxybenzaldehyde
CID 155437895
2-(difluoromethoxy)-4-methyl-5-nitrobenzenesulfonyl chloride
CID 171027770
1,2-dibromo-4-(difluoromethoxy)-5-nitrobenzene
CID 118802196
4-(difluoromethoxy)-3-formyl-5-nitrobenzoic acid
CID 171027420
3-(difluoromethoxy)-5-methyl-2-nitrobenzaldehyde
CID 171032274
3-(difluoromethoxy)-4-methyl-5-nitrobenzaldehyde
CID 171032273
1-(difluoromethoxy)-4,5-difluoro-2-nitrobenzene
CID 118835888

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-5-formyl-4-nitrobenzenesulfonamide?
The IUPAC name of 2-(difluoromethoxy)-5-formyl-4-nitrobenzenesulfonamide (CID 171027507) is 2-(difluoromethoxy)-5-formyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for 2-(difluoromethoxy)-5-formyl-4-nitrobenzenesulfonamide?
The canonical SMILES for 2-(difluoromethoxy)-5-formyl-4-nitrobenzenesulfonamide is NS(=O)(=O)c1cc(C=O)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of 2-(difluoromethoxy)-5-formyl-4-nitrobenzenesulfonamide?
The InChIKey is STMUKGUWEDVCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2N2O6S/c9-8(10)18-6-2-5(12(14)15)4(3-13)1-7(6)19(11,16)17/h1-3,8H,(H2,11,16,17).
What are the key properties of 2-(difluoromethoxy)-5-formyl-4-nitrobenzenesulfonamide?
2-(difluoromethoxy)-5-formyl-4-nitrobenzenesulfonamide has a molecular weight of 296.21 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-5-formyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 171027507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).