[3-fluoro-4-[(4-nitrophenyl)sulfonylamino]phenyl] thiocyanate

C13H8FN3O4S2 — CID 7938408

IUPAC[3-fluoro-4-[(4-nitrophenyl)sulfonylamino]phenyl] thiocyanate
SMILESN#CSc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(F)c1
InChIInChI=1S/C13H8FN3O4S2/c14-12-7-10(22-8-15)3-6-13(12)16-23(20,21)11-4-1-9(2-5-11)17(18)19/h1-7,16H
InChIKeyGLZAWOVCBHVGNO-UHFFFAOYSA-N
MW353.36 g/mol
LogP3.11
Rot. Bonds5

About [3-fluoro-4-[(4-nitrophenyl)sulfonylamino]phenyl] thiocyanate

[3-fluoro-4-[(4-nitrophenyl)sulfonylamino]phenyl] thiocyanate (PubChem CID 7938408) has the molecular formula C13H8FN3O4S2 and a molecular weight of 353.36 g/mol. Its IUPAC name is [3-fluoro-4-[(4-nitrophenyl)sulfonylamino]phenyl] thiocyanate.

Molecular Properties

Compound Name[3-fluoro-4-[(4-nitrophenyl)sulfonylamino]phenyl] thiocyanate
PubChem CID7938408
Molecular FormulaC13H8FN3O4S2
Molecular Weight353.36 g/mol
Exact Mass352.99
IUPAC Name[3-fluoro-4-[(4-nitrophenyl)sulfonylamino]phenyl] thiocyanate
SMILESN#CSc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(F)c1
InChIInChI=1S/C13H8FN3O4S2/c14-12-7-10(22-8-15)3-6-13(12)16-23(20,21)11-4-1-9(2-5-11)17(18)19/h1-7,16H
InChIKeyGLZAWOVCBHVGNO-UHFFFAOYSA-N
XLogP3.11
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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

[3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl] thiocyanate
CID 7938410
[4-[(3,4-dimethylphenyl)sulfonylamino]-3-fluorophenyl] thiocyanate
CID 7938413
N-(5-fluoro-2-methylphenyl)-4-nitrobenzenesulfonamide
CID 7514342
N-(2-chloro-4-nitrophenyl)-4-fluorobenzenesulfonamide
CID 60631764
2-amino-N-(2-fluoro-4-nitrophenyl)benzenesulfonamide
CID 62153847
[4-(benzenesulfonamido)-3-methoxyphenyl] thiocyanate
CID 17324398
4-chloro-N-(2-chloro-4-nitrophenyl)benzenesulfonamide
CID 2796797
N-(2-methoxy-4-nitrophenyl)-4-nitrobenzenesulfonamide
CID 3300221
4-tert-butyl-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide
CID 22774500
4-nitro-N-(2,3,4,5,6-pentamethylphenyl)benzenesulfonamide
CID 101434436
4-nitro-N-(2,3,5,6-tetramethylphenyl)benzenesulfonamide
CID 101434435
N-cyano-4-nitrobenzenesulfonamide
CID 100975639

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[(4-nitrophenyl)sulfonylamino]phenyl] thiocyanate?
The IUPAC name of [3-fluoro-4-[(4-nitrophenyl)sulfonylamino]phenyl] thiocyanate (CID 7938408) is [3-fluoro-4-[(4-nitrophenyl)sulfonylamino]phenyl] thiocyanate.
What is the SMILES notation for [3-fluoro-4-[(4-nitrophenyl)sulfonylamino]phenyl] thiocyanate?
The canonical SMILES for [3-fluoro-4-[(4-nitrophenyl)sulfonylamino]phenyl] thiocyanate is N#CSc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(F)c1.
What is the InChIKey of [3-fluoro-4-[(4-nitrophenyl)sulfonylamino]phenyl] thiocyanate?
The InChIKey is GLZAWOVCBHVGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN3O4S2/c14-12-7-10(22-8-15)3-6-13(12)16-23(20,21)11-4-1-9(2-5-11)17(18)19/h1-7,16H.
What are the key properties of [3-fluoro-4-[(4-nitrophenyl)sulfonylamino]phenyl] thiocyanate?
[3-fluoro-4-[(4-nitrophenyl)sulfonylamino]phenyl] thiocyanate has a molecular weight of 353.36 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[(4-nitrophenyl)sulfonylamino]phenyl] thiocyanate is sourced from PubChem (CID 7938408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).