6-chloro-2-hydroxy-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C8H6ClF3N2O5S — CID 57232597

IUPAC6-chloro-2-hydroxy-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCC(F)(F)F)c1O
InChIInChI=1S/C8H6ClF3N2O5S/c9-4-1-2-5(14(16)17)6(15)7(4)20(18,19)13-3-8(10,11)12/h1-2,13,15H,3H2
InChIKeyOKXMEOTURLTKND-UHFFFAOYSA-N
MW334.66 g/mol
LogP1.79
Rot. Bonds4

About 6-chloro-2-hydroxy-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide

6-chloro-2-hydroxy-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 57232597) has the molecular formula C8H6ClF3N2O5S and a molecular weight of 334.66 g/mol. Its IUPAC name is 6-chloro-2-hydroxy-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name6-chloro-2-hydroxy-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID57232597
Molecular FormulaC8H6ClF3N2O5S
Molecular Weight334.66 g/mol
Exact Mass333.96
IUPAC Name6-chloro-2-hydroxy-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCC(F)(F)F)c1O
InChIInChI=1S/C8H6ClF3N2O5S/c9-4-1-2-5(14(16)17)6(15)7(4)20(18,19)13-3-8(10,11)12/h1-2,13,15H,3H2
InChIKeyOKXMEOTURLTKND-UHFFFAOYSA-N
XLogP1.79
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.66
LogP ≤ 51.79
H-Bond Donors ≤ 52
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 6-chloro-2-hydroxy-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 6-chloro-2-hydroxy-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 57232597) is 6-chloro-2-hydroxy-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 6-chloro-2-hydroxy-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 6-chloro-2-hydroxy-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide is O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCC(F)(F)F)c1O.
What is the InChIKey of 6-chloro-2-hydroxy-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is OKXMEOTURLTKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3N2O5S/c9-4-1-2-5(14(16)17)6(15)7(4)20(18,19)13-3-8(10,11)12/h1-2,13,15H,3H2.
What are the key properties of 6-chloro-2-hydroxy-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
6-chloro-2-hydroxy-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 334.66 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-hydroxy-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 57232597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).