2-nitro-3-(trifluoromethyl)benzenesulfonyl fluoride

C7H3F4NO4S — CID 45274332

IUPAC2-nitro-3-(trifluoromethyl)benzenesulfonyl fluoride
SMILESO=[N+]([O-])c1c(C(F)(F)F)cccc1S(=O)(=O)F
InChIInChI=1S/C7H3F4NO4S/c8-7(9,10)4-2-1-3-5(17(11,15)16)6(4)12(13)14/h1-3H
InChIKeyMSBOOKXGMZJENC-UHFFFAOYSA-N
MW273.16 g/mol
LogP2.27
Rot. Bonds2

About 2-nitro-3-(trifluoromethyl)benzenesulfonyl fluoride

2-nitro-3-(trifluoromethyl)benzenesulfonyl fluoride (PubChem CID 45274332) has the molecular formula C7H3F4NO4S and a molecular weight of 273.16 g/mol. Its IUPAC name is 2-nitro-3-(trifluoromethyl)benzenesulfonyl fluoride.

Molecular Properties

Compound Name2-nitro-3-(trifluoromethyl)benzenesulfonyl fluoride
PubChem CID45274332
Molecular FormulaC7H3F4NO4S
Molecular Weight273.16 g/mol
Exact Mass272.97
IUPAC Name2-nitro-3-(trifluoromethyl)benzenesulfonyl fluoride
SMILESO=[N+]([O-])c1c(C(F)(F)F)cccc1S(=O)(=O)F
InChIInChI=1S/C7H3F4NO4S/c8-7(9,10)4-2-1-3-5(17(11,15)16)6(4)12(13)14/h1-3H
InChIKeyMSBOOKXGMZJENC-UHFFFAOYSA-N
XLogP2.27
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.16
LogP ≤ 52.27
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

2-nitro-3-(trifluoromethyl)benzoyl chloride
CID 131870239
4-methyl-N-[2-nitro-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 102196173
2-hydroxy-2-[2-nitro-3-(trifluoromethyl)phenyl]acetic acid
CID 131870521
3,4-dinitro-5-(trifluoromethyl)benzenesulfonyl fluoride
CID 45274637
N-methyl-3-methylsulfonyl-2-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 133393321
2-cyano-3-nitro-4-(trifluoromethyl)benzenesulfonyl chloride
CID 172969060
1,2-dichloro-3-nitro-4-(trifluoromethyl)benzene
CID 15103062
2-nitro-6-(trifluoromethyl)aniline
CID 10703457
2-chloro-3-(trifluoromethyl)benzenesulfonamide
CID 140584359
[2-(trifluoromethyl)phenyl] 2-methyl-3-nitrobenzenesulfonate
CID 35320360
2-cyano-3-nitrobenzenesulfonyl fluoride
CID 165459598
4-nitro-3-(trifluoromethyl)naphthalen-1-ol
CID 162194943

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-(trifluoromethyl)benzenesulfonyl fluoride?
The IUPAC name of 2-nitro-3-(trifluoromethyl)benzenesulfonyl fluoride (CID 45274332) is 2-nitro-3-(trifluoromethyl)benzenesulfonyl fluoride.
What is the SMILES notation for 2-nitro-3-(trifluoromethyl)benzenesulfonyl fluoride?
The canonical SMILES for 2-nitro-3-(trifluoromethyl)benzenesulfonyl fluoride is O=[N+]([O-])c1c(C(F)(F)F)cccc1S(=O)(=O)F.
What is the InChIKey of 2-nitro-3-(trifluoromethyl)benzenesulfonyl fluoride?
The InChIKey is MSBOOKXGMZJENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F4NO4S/c8-7(9,10)4-2-1-3-5(17(11,15)16)6(4)12(13)14/h1-3H.
What are the key properties of 2-nitro-3-(trifluoromethyl)benzenesulfonyl fluoride?
2-nitro-3-(trifluoromethyl)benzenesulfonyl fluoride has a molecular weight of 273.16 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-(trifluoromethyl)benzenesulfonyl fluoride is sourced from PubChem (CID 45274332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).