1-fluoro-3-nitrobenzene;sulfur trioxide

C6H4FNO5S — CID 167661335

IUPAC1-fluoro-3-nitrobenzene;sulfur trioxide
SMILESO=S(=O)=O.O=[N+]([O-])c1cccc(F)c1
InChIInChI=1S/C6H4FNO2.O3S/c7-5-2-1-3-6(4-5)8(9)10;1-4(2)3/h1-4H;
InChIKeyRZQSLHIVWOJQQV-UHFFFAOYSA-N
MW221.16 g/mol
LogP0.73
Rot. Bonds1

About 1-fluoro-3-nitrobenzene;sulfur trioxide

1-fluoro-3-nitrobenzene;sulfur trioxide (PubChem CID 167661335) has the molecular formula C6H4FNO5S and a molecular weight of 221.16 g/mol. Its IUPAC name is 1-fluoro-3-nitrobenzene;sulfur trioxide.

Molecular Properties

Compound Name1-fluoro-3-nitrobenzene;sulfur trioxide
PubChem CID167661335
Molecular FormulaC6H4FNO5S
Molecular Weight221.16 g/mol
Exact Mass220.98
IUPAC Name1-fluoro-3-nitrobenzene;sulfur trioxide
SMILESO=S(=O)=O.O=[N+]([O-])c1cccc(F)c1
InChIInChI=1S/C6H4FNO2.O3S/c7-5-2-1-3-6(4-5)8(9)10;1-4(2)3/h1-4H;
InChIKeyRZQSLHIVWOJQQV-UHFFFAOYSA-N
XLogP0.73
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.16
LogP ≤ 50.73
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

CID 70927123
CID 70927123
1-fluoro-3-nitrobenzene;formic acid
CID 162160799
CID 174796132
CID 174796132
benzene;1,2-difluorobenzene;1,3-difluorobenzene;fluorobenzene;nitrobenzene
CID 158057071
1-nitro-3-(3-nitrophenyl)sulfinylsulfinylbenzene
CID 154099704
N'-(3-fluorophenyl)-N-(3-nitrophenyl)oxamide
CID 108513374
2,6-bis(3-fluorophenyl)-4-nitropyridine
CID 46313659
1-[(3-fluorophenoxy)methyl]-3-nitrobenzene
CID 60628017
3-nitrobenzenesulfinyl chloride
CID 58597650
1-[(R)-difluoromethylsulfinyl]-3-nitrobenzene
CID 35581101
(3-fluorophenyl) 3-nitrobenzoate
CID 4812693
2,2,3,3,3-pentafluoro-1-(3-fluorophenyl)-1-(3-nitrophenyl)propan-1-ol
CID 162511579

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-nitrobenzene;sulfur trioxide?
The IUPAC name of 1-fluoro-3-nitrobenzene;sulfur trioxide (CID 167661335) is 1-fluoro-3-nitrobenzene;sulfur trioxide.
What is the SMILES notation for 1-fluoro-3-nitrobenzene;sulfur trioxide?
The canonical SMILES for 1-fluoro-3-nitrobenzene;sulfur trioxide is O=S(=O)=O.O=[N+]([O-])c1cccc(F)c1.
What is the InChIKey of 1-fluoro-3-nitrobenzene;sulfur trioxide?
The InChIKey is RZQSLHIVWOJQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4FNO2.O3S/c7-5-2-1-3-6(4-5)8(9)10;1-4(2)3/h1-4H;.
What are the key properties of 1-fluoro-3-nitrobenzene;sulfur trioxide?
1-fluoro-3-nitrobenzene;sulfur trioxide has a molecular weight of 221.16 g/mol, XLogP of 0.73, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-nitrobenzene;sulfur trioxide is sourced from PubChem (CID 167661335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).