2,3,4-trifluoro-N-(4-methoxyphenyl)benzenesulfonamide

C13H10F3NO3S — CID 3868683

IUPAC2,3,4-trifluoro-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C13H10F3NO3S/c1-20-9-4-2-8(3-5-9)17-21(18,19)11-7-6-10(14)12(15)13(11)16/h2-7,17H,1H3
InChIKeyLBSHLAUHXYJGJZ-UHFFFAOYSA-N
MW317.29 g/mol
LogP2.91
Rot. Bonds4

About 2,3,4-trifluoro-N-(4-methoxyphenyl)benzenesulfonamide

2,3,4-trifluoro-N-(4-methoxyphenyl)benzenesulfonamide (PubChem CID 3868683) has the molecular formula C13H10F3NO3S and a molecular weight of 317.29 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-(4-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name2,3,4-trifluoro-N-(4-methoxyphenyl)benzenesulfonamide
PubChem CID3868683
Molecular FormulaC13H10F3NO3S
Molecular Weight317.29 g/mol
Exact Mass317.03
IUPAC Name2,3,4-trifluoro-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C13H10F3NO3S/c1-20-9-4-2-8(3-5-9)17-21(18,19)11-7-6-10(14)12(15)13(11)16/h2-7,17H,1H3
InChIKeyLBSHLAUHXYJGJZ-UHFFFAOYSA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-N-(4-methoxyphenyl)benzenesulfonamide?
The IUPAC name of 2,3,4-trifluoro-N-(4-methoxyphenyl)benzenesulfonamide (CID 3868683) is 2,3,4-trifluoro-N-(4-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 2,3,4-trifluoro-N-(4-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for 2,3,4-trifluoro-N-(4-methoxyphenyl)benzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2F)cc1.
What is the InChIKey of 2,3,4-trifluoro-N-(4-methoxyphenyl)benzenesulfonamide?
The InChIKey is LBSHLAUHXYJGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3S/c1-20-9-4-2-8(3-5-9)17-21(18,19)11-7-6-10(14)12(15)13(11)16/h2-7,17H,1H3.
What are the key properties of 2,3,4-trifluoro-N-(4-methoxyphenyl)benzenesulfonamide?
2,3,4-trifluoro-N-(4-methoxyphenyl)benzenesulfonamide has a molecular weight of 317.29 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-N-(4-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 3868683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).