3,4-dinitro-5-(trifluoromethyl)benzenesulfonyl fluoride

C7H2F4N2O6S — CID 45274637

IUPAC3,4-dinitro-5-(trifluoromethyl)benzenesulfonyl fluoride
SMILESO=[N+]([O-])c1cc(S(=O)(=O)F)cc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C7H2F4N2O6S/c8-7(9,10)4-1-3(20(11,18)19)2-5(12(14)15)6(4)13(16)17/h1-2H
InChIKeyKCTAYHDNQRCDOJ-UHFFFAOYSA-N
MW318.16 g/mol
LogP2.18
Rot. Bonds3

About 3,4-dinitro-5-(trifluoromethyl)benzenesulfonyl fluoride

3,4-dinitro-5-(trifluoromethyl)benzenesulfonyl fluoride (PubChem CID 45274637) has the molecular formula C7H2F4N2O6S and a molecular weight of 318.16 g/mol. Its IUPAC name is 3,4-dinitro-5-(trifluoromethyl)benzenesulfonyl fluoride.

Molecular Properties

Compound Name3,4-dinitro-5-(trifluoromethyl)benzenesulfonyl fluoride
PubChem CID45274637
Molecular FormulaC7H2F4N2O6S
Molecular Weight318.16 g/mol
Exact Mass317.96
IUPAC Name3,4-dinitro-5-(trifluoromethyl)benzenesulfonyl fluoride
SMILESO=[N+]([O-])c1cc(S(=O)(=O)F)cc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C7H2F4N2O6S/c8-7(9,10)4-1-3(20(11,18)19)2-5(12(14)15)6(4)13(16)17/h1-2H
InChIKeyKCTAYHDNQRCDOJ-UHFFFAOYSA-N
XLogP2.18
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-fluoro-4-methyl-5-nitrobenzenesulfonyl fluoride
CID 122236054
4-bromo-1,2-dinitro-3,5-bis(trifluoromethyl)benzene
CID 118480839
2-nitro-3-(trifluoromethyl)benzenesulfonyl fluoride
CID 45274332
4-nitro-3-(trifluoromethyl)naphthalen-1-ol
CID 162194943
2,6-dinitro-4-(trifluoromethylsulfonyl)phenol
CID 15607727
5-iodo-4-nitro-2-(trifluoromethyl)pyridine
CID 130782981
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
2-bromo-5-methyl-1-nitro-3-(trifluoromethyl)benzene
CID 119015313
3-bromo-4-nitro-5-(trifluoromethyl)phenol
CID 131259234
sodium 3-chloro-4,5-dinitrobenzenesulfonate
CID 101305520
1-iodo-5-methyl-4-nitro-2-(trifluoromethyl)benzene
CID 171016676
4-nitro-2,5-bis(trifluoromethyl)aniline
CID 121234795

Frequently Asked Questions

What is the IUPAC name of 3,4-dinitro-5-(trifluoromethyl)benzenesulfonyl fluoride?
The IUPAC name of 3,4-dinitro-5-(trifluoromethyl)benzenesulfonyl fluoride (CID 45274637) is 3,4-dinitro-5-(trifluoromethyl)benzenesulfonyl fluoride.
What is the SMILES notation for 3,4-dinitro-5-(trifluoromethyl)benzenesulfonyl fluoride?
The canonical SMILES for 3,4-dinitro-5-(trifluoromethyl)benzenesulfonyl fluoride is O=[N+]([O-])c1cc(S(=O)(=O)F)cc(C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 3,4-dinitro-5-(trifluoromethyl)benzenesulfonyl fluoride?
The InChIKey is KCTAYHDNQRCDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F4N2O6S/c8-7(9,10)4-1-3(20(11,18)19)2-5(12(14)15)6(4)13(16)17/h1-2H.
What are the key properties of 3,4-dinitro-5-(trifluoromethyl)benzenesulfonyl fluoride?
3,4-dinitro-5-(trifluoromethyl)benzenesulfonyl fluoride has a molecular weight of 318.16 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dinitro-5-(trifluoromethyl)benzenesulfonyl fluoride is sourced from PubChem (CID 45274637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).