1-(benzenesulfonyl)-2-fluoro-3-nitrobenzene

C12H8FNO4S — CID 174676669

IUPAC1-(benzenesulfonyl)-2-fluoro-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)c2ccccc2)c1F
InChIInChI=1S/C12H8FNO4S/c13-12-10(14(15)16)7-4-8-11(12)19(17,18)9-5-2-1-3-6-9/h1-8H
InChIKeyVQWFQRDTUBGVEC-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.57
Rot. Bonds3

About 1-(benzenesulfonyl)-2-fluoro-3-nitrobenzene

1-(benzenesulfonyl)-2-fluoro-3-nitrobenzene (PubChem CID 174676669) has the molecular formula C12H8FNO4S and a molecular weight of 281.26 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-fluoro-3-nitrobenzene.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-fluoro-3-nitrobenzene
PubChem CID174676669
Molecular FormulaC12H8FNO4S
Molecular Weight281.26 g/mol
Exact Mass281.02
IUPAC Name1-(benzenesulfonyl)-2-fluoro-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)c2ccccc2)c1F
InChIInChI=1S/C12H8FNO4S/c13-12-10(14(15)16)7-4-8-11(12)19(17,18)9-5-2-1-3-6-9/h1-8H
InChIKeyVQWFQRDTUBGVEC-UHFFFAOYSA-N
XLogP2.57
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-(benzenesulfonyl)-3-chloro-2-fluorobenzene
CID 118451545
1-nitro-2-(3-nitrophenyl)sulfonylbenzene
CID 4034732
1-(4-tert-butylphenyl)sulfonyl-2-nitrobenzene
CID 71398625
1,2-bis(benzenesulfonyl)benzene
CID 19980733
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
2-fluoro-1-[(2-methylsulfonylphenyl)methyl]-3-nitrobenzene
CID 177164518
4-fluoro-1-(3-fluorophenyl)sulfonyl-2-nitrobenzene
CID 12074215
2-fluoro-3-nitrobenzenethiol
CID 150966196
iron(2+);bis(2-nitrobenzenesulfonate)
CID 141179187
N-[3-(benzenesulfonyl)-2-nitrophenyl]-N-methylmethanesulfonamide
CID 23302642
2-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene
CID 13256980
ethane;1-methylsulfonyl-2-nitrobenzene
CID 143845795

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-fluoro-3-nitrobenzene?
The IUPAC name of 1-(benzenesulfonyl)-2-fluoro-3-nitrobenzene (CID 174676669) is 1-(benzenesulfonyl)-2-fluoro-3-nitrobenzene.
What is the SMILES notation for 1-(benzenesulfonyl)-2-fluoro-3-nitrobenzene?
The canonical SMILES for 1-(benzenesulfonyl)-2-fluoro-3-nitrobenzene is O=[N+]([O-])c1cccc(S(=O)(=O)c2ccccc2)c1F.
What is the InChIKey of 1-(benzenesulfonyl)-2-fluoro-3-nitrobenzene?
The InChIKey is VQWFQRDTUBGVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FNO4S/c13-12-10(14(15)16)7-4-8-11(12)19(17,18)9-5-2-1-3-6-9/h1-8H.
What are the key properties of 1-(benzenesulfonyl)-2-fluoro-3-nitrobenzene?
1-(benzenesulfonyl)-2-fluoro-3-nitrobenzene has a molecular weight of 281.26 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-fluoro-3-nitrobenzene is sourced from PubChem (CID 174676669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).