2-cyano-3-nitrobenzenesulfonyl fluoride

C7H3FN2O4S — CID 165459598

IUPAC2-cyano-3-nitrobenzenesulfonyl fluoride
SMILESN#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)F
InChIInChI=1S/C7H3FN2O4S/c8-15(13,14)7-3-1-2-6(10(11)12)5(7)4-9/h1-3H
InChIKeyDTNNECLIMYBTMJ-UHFFFAOYSA-N
MW230.18 g/mol
LogP1.12
Rot. Bonds2

About 2-cyano-3-nitrobenzenesulfonyl fluoride

2-cyano-3-nitrobenzenesulfonyl fluoride (PubChem CID 165459598) has the molecular formula C7H3FN2O4S and a molecular weight of 230.18 g/mol. Its IUPAC name is 2-cyano-3-nitrobenzenesulfonyl fluoride.

Molecular Properties

Compound Name2-cyano-3-nitrobenzenesulfonyl fluoride
PubChem CID165459598
Molecular FormulaC7H3FN2O4S
Molecular Weight230.18 g/mol
Exact Mass229.98
IUPAC Name2-cyano-3-nitrobenzenesulfonyl fluoride
SMILESN#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)F
InChIInChI=1S/C7H3FN2O4S/c8-15(13,14)7-3-1-2-6(10(11)12)5(7)4-9/h1-3H
InChIKeyDTNNECLIMYBTMJ-UHFFFAOYSA-N
XLogP1.12
TPSA101.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.18
LogP ≤ 51.12
H-Bond Donors ≤ 50
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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Related Compounds

2-nitro-6-sulfanylbenzonitrile
CID 150896521
2-fluoro-3-nitrobenzonitrile
CID 23291017
2-nitro-6-[(E)-prop-1-enyl]benzonitrile
CID 67399195
1-(2-cyano-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105869
2-cyano-6-fluoro-3-nitrobenzenesulfonyl chloride
CID 131521575
N-(2-cyano-3-nitrophenyl)pyrrolidine-1-sulfonamide
CID 169093521
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
2-ethynyl-1,3-dinitrobenzene
CID 174667874
2-(4,4-difluoropiperidin-1-yl)-6-nitrobenzonitrile
CID 171835903
6-chloro-2-cyano-3-nitrobenzenesulfonyl chloride
CID 131489420
5-chloro-2-cyano-3-nitrobenzenesulfonyl chloride
CID 131485088
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-nitrobenzenesulfonyl fluoride?
The IUPAC name of 2-cyano-3-nitrobenzenesulfonyl fluoride (CID 165459598) is 2-cyano-3-nitrobenzenesulfonyl fluoride.
What is the SMILES notation for 2-cyano-3-nitrobenzenesulfonyl fluoride?
The canonical SMILES for 2-cyano-3-nitrobenzenesulfonyl fluoride is N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)F.
What is the InChIKey of 2-cyano-3-nitrobenzenesulfonyl fluoride?
The InChIKey is DTNNECLIMYBTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3FN2O4S/c8-15(13,14)7-3-1-2-6(10(11)12)5(7)4-9/h1-3H.
What are the key properties of 2-cyano-3-nitrobenzenesulfonyl fluoride?
2-cyano-3-nitrobenzenesulfonyl fluoride has a molecular weight of 230.18 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-nitrobenzenesulfonyl fluoride is sourced from PubChem (CID 165459598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).