1-cyano-4,5-difluoro-2-(sulfinoamino)benzene

C7H4F2N2O2S — CID 18361903

IUPAC1-cyano-4,5-difluoro-2-(sulfinoamino)benzene
SMILESN#Cc1cc(F)c(F)cc1NS(=O)O
InChIInChI=1S/C7H4F2N2O2S/c8-5-1-4(3-10)7(2-6(5)9)11-14(12)13/h1-2,11H,(H,12,13)
InChIKeyWEPXKZXPSZKYAQ-UHFFFAOYSA-N
MW218.18 g/mol
LogP1.39
Rot. Bonds2

About 1-cyano-4,5-difluoro-2-(sulfinoamino)benzene

1-cyano-4,5-difluoro-2-(sulfinoamino)benzene (PubChem CID 18361903) has the molecular formula C7H4F2N2O2S and a molecular weight of 218.18 g/mol. Its IUPAC name is 1-cyano-4,5-difluoro-2-(sulfinoamino)benzene.

Molecular Properties

Compound Name1-cyano-4,5-difluoro-2-(sulfinoamino)benzene
PubChem CID18361903
Molecular FormulaC7H4F2N2O2S
Molecular Weight218.18 g/mol
Exact Mass218.00
IUPAC Name1-cyano-4,5-difluoro-2-(sulfinoamino)benzene
SMILESN#Cc1cc(F)c(F)cc1NS(=O)O
InChIInChI=1S/C7H4F2N2O2S/c8-5-1-4(3-10)7(2-6(5)9)11-14(12)13/h1-2,11H,(H,12,13)
InChIKeyWEPXKZXPSZKYAQ-UHFFFAOYSA-N
XLogP1.39
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyano-2-(sulfinoamino)benzene
CID 68768484
2-cyano-4-[(E)-prop-1-enyl]-1-(sulfinoamino)benzene
CID 67400575
4-amino-1-[(2-cyanophenyl)diazenyl]-2-(sulfinoamino)benzene
CID 156544187
N-(4-bromo-2-cyano-5-fluorophenyl)-2-cyanoacetamide
CID 168523196
methyl 4-cyano-2,5-difluorobenzoate;methyl 2,4,5-trifluorobenzoate
CID 66717867
sodium 3-cyano-4-fluorobenzenesulfinate
CID 50998750
1-(2-cyano-4-fluorophenyl)-3-(2,4-difluorophenyl)urea
CID 115279853
ethyl 2-(5-cyano-2,4-difluoroanilino)-2-oxoacetate
CID 169035978
3-cyano-4-fluorobenzohydrazide
CID 59234832
1-[4-cyano-2-fluoro-5-(methoxysulfinylamino)phenyl]-4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazole
CID 20713461
3-cyano-4-fluorobenzamide
CID 68505906
N-(4-cyano-2-fluorophenyl)methanesulfinamide
CID 130948795

Frequently Asked Questions

What is the IUPAC name of 1-cyano-4,5-difluoro-2-(sulfinoamino)benzene?
The IUPAC name of 1-cyano-4,5-difluoro-2-(sulfinoamino)benzene (CID 18361903) is 1-cyano-4,5-difluoro-2-(sulfinoamino)benzene.
What is the SMILES notation for 1-cyano-4,5-difluoro-2-(sulfinoamino)benzene?
The canonical SMILES for 1-cyano-4,5-difluoro-2-(sulfinoamino)benzene is N#Cc1cc(F)c(F)cc1NS(=O)O.
What is the InChIKey of 1-cyano-4,5-difluoro-2-(sulfinoamino)benzene?
The InChIKey is WEPXKZXPSZKYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F2N2O2S/c8-5-1-4(3-10)7(2-6(5)9)11-14(12)13/h1-2,11H,(H,12,13).
What are the key properties of 1-cyano-4,5-difluoro-2-(sulfinoamino)benzene?
1-cyano-4,5-difluoro-2-(sulfinoamino)benzene has a molecular weight of 218.18 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-4,5-difluoro-2-(sulfinoamino)benzene is sourced from PubChem (CID 18361903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).