4-(2,2-difluoroethoxy)-2-methyl-5-nitrobenzenesulfonamide

C9H10F2N2O5S — CID 54939332

IUPAC4-(2,2-difluoroethoxy)-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1cc(OCC(F)F)c([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C9H10F2N2O5S/c1-5-2-7(18-4-9(10)11)6(13(14)15)3-8(5)19(12,16)17/h2-3,9H,4H2,1H3,(H2,12,16,17)
InChIKeyHVQCCXUSNYPAOV-UHFFFAOYSA-N
MW296.25 g/mol
LogP1.19
Rot. Bonds5

About 4-(2,2-difluoroethoxy)-2-methyl-5-nitrobenzenesulfonamide

4-(2,2-difluoroethoxy)-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 54939332) has the molecular formula C9H10F2N2O5S and a molecular weight of 296.25 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-2-methyl-5-nitrobenzenesulfonamide
PubChem CID54939332
Molecular FormulaC9H10F2N2O5S
Molecular Weight296.25 g/mol
Exact Mass296.03
IUPAC Name4-(2,2-difluoroethoxy)-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1cc(OCC(F)F)c([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C9H10F2N2O5S/c1-5-2-7(18-4-9(10)11)6(13(14)15)3-8(5)19(12,16)17/h2-3,9H,4H2,1H3,(H2,12,16,17)
InChIKeyHVQCCXUSNYPAOV-UHFFFAOYSA-N
XLogP1.19
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethoxy)-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 4-(2,2-difluoroethoxy)-2-methyl-5-nitrobenzenesulfonamide (CID 54939332) is 4-(2,2-difluoroethoxy)-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 4-(2,2-difluoroethoxy)-2-methyl-5-nitrobenzenesulfonamide is Cc1cc(OCC(F)F)c([N+](=O)[O-])cc1S(N)(=O)=O.
What is the InChIKey of 4-(2,2-difluoroethoxy)-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is HVQCCXUSNYPAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2O5S/c1-5-2-7(18-4-9(10)11)6(13(14)15)3-8(5)19(12,16)17/h2-3,9H,4H2,1H3,(H2,12,16,17).
What are the key properties of 4-(2,2-difluoroethoxy)-2-methyl-5-nitrobenzenesulfonamide?
4-(2,2-difluoroethoxy)-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 296.25 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 54939332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).