N-(oxomethylidene)-2-(1,1,2-trifluoropropoxy)benzenesulfonamide

C10H8F3NO4S — CID 71327878

IUPACN-(oxomethylidene)-2-(1,1,2-trifluoropropoxy)benzenesulfonamide
SMILESCC(F)C(F)(F)Oc1ccccc1S(=O)(=O)N=C=O
InChIInChI=1S/C10H8F3NO4S/c1-7(11)10(12,13)18-8-4-2-3-5-9(8)19(16,17)14-6-15/h2-5,7H,1H3
InChIKeyRGFWJFSLVNYPEP-UHFFFAOYSA-N
MW295.24 g/mol
LogP2.04
Rot. Bonds5

About N-(oxomethylidene)-2-(1,1,2-trifluoropropoxy)benzenesulfonamide

N-(oxomethylidene)-2-(1,1,2-trifluoropropoxy)benzenesulfonamide (PubChem CID 71327878) has the molecular formula C10H8F3NO4S and a molecular weight of 295.24 g/mol. Its IUPAC name is N-(oxomethylidene)-2-(1,1,2-trifluoropropoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(oxomethylidene)-2-(1,1,2-trifluoropropoxy)benzenesulfonamide
PubChem CID71327878
Molecular FormulaC10H8F3NO4S
Molecular Weight295.24 g/mol
Exact Mass295.01
IUPAC NameN-(oxomethylidene)-2-(1,1,2-trifluoropropoxy)benzenesulfonamide
SMILESCC(F)C(F)(F)Oc1ccccc1S(=O)(=O)N=C=O
InChIInChI=1S/C10H8F3NO4S/c1-7(11)10(12,13)18-8-4-2-3-5-9(8)19(16,17)14-6-15/h2-5,7H,1H3
InChIKeyRGFWJFSLVNYPEP-UHFFFAOYSA-N
XLogP2.04
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.24
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(oxomethylidene)-2-(1,1,2-trifluoropropoxy)benzenesulfonamide?
The IUPAC name of N-(oxomethylidene)-2-(1,1,2-trifluoropropoxy)benzenesulfonamide (CID 71327878) is N-(oxomethylidene)-2-(1,1,2-trifluoropropoxy)benzenesulfonamide.
What is the SMILES notation for N-(oxomethylidene)-2-(1,1,2-trifluoropropoxy)benzenesulfonamide?
The canonical SMILES for N-(oxomethylidene)-2-(1,1,2-trifluoropropoxy)benzenesulfonamide is CC(F)C(F)(F)Oc1ccccc1S(=O)(=O)N=C=O.
What is the InChIKey of N-(oxomethylidene)-2-(1,1,2-trifluoropropoxy)benzenesulfonamide?
The InChIKey is RGFWJFSLVNYPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO4S/c1-7(11)10(12,13)18-8-4-2-3-5-9(8)19(16,17)14-6-15/h2-5,7H,1H3.
What are the key properties of N-(oxomethylidene)-2-(1,1,2-trifluoropropoxy)benzenesulfonamide?
N-(oxomethylidene)-2-(1,1,2-trifluoropropoxy)benzenesulfonamide has a molecular weight of 295.24 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxomethylidene)-2-(1,1,2-trifluoropropoxy)benzenesulfonamide is sourced from PubChem (CID 71327878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).