3-fluoro-4-methyl-5-nitrobenzenesulfonyl fluoride

C7H5F2NO4S — CID 122236054

IUPAC3-fluoro-4-methyl-5-nitrobenzenesulfonyl fluoride
SMILESCc1c(F)cc(S(=O)(=O)F)cc1[N+](=O)[O-]
InChIInChI=1S/C7H5F2NO4S/c1-4-6(8)2-5(15(9,13)14)3-7(4)10(11)12/h2-3H,1H3
InChIKeyCJBSKCOOOIRFGN-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.70
Rot. Bonds2

About 3-fluoro-4-methyl-5-nitrobenzenesulfonyl fluoride

3-fluoro-4-methyl-5-nitrobenzenesulfonyl fluoride (PubChem CID 122236054) has the molecular formula C7H5F2NO4S and a molecular weight of 237.18 g/mol. Its IUPAC name is 3-fluoro-4-methyl-5-nitrobenzenesulfonyl fluoride.

Molecular Properties

Compound Name3-fluoro-4-methyl-5-nitrobenzenesulfonyl fluoride
PubChem CID122236054
Molecular FormulaC7H5F2NO4S
Molecular Weight237.18 g/mol
Exact Mass236.99
IUPAC Name3-fluoro-4-methyl-5-nitrobenzenesulfonyl fluoride
SMILESCc1c(F)cc(S(=O)(=O)F)cc1[N+](=O)[O-]
InChIInChI=1S/C7H5F2NO4S/c1-4-6(8)2-5(15(9,13)14)3-7(4)10(11)12/h2-3H,1H3
InChIKeyCJBSKCOOOIRFGN-UHFFFAOYSA-N
XLogP1.70
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.70
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

N-(2-aminoethyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120706130
N-(3-aminopropyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120706710
1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-1,4-diazepane
CID 120706977
N-(1,5-dimethylpyrazol-3-yl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide
CID 86799386
sodium 4-methyl-3,5-dinitrobenzenesulfonate
CID 14323984
1-fluoro-2-methyl-3-nitro-5-(trifluoromethyl)benzene
CID 171030388
1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-2-methylpiperazine
CID 120708067
CID 131880892
CID 131880892
3-fluoro-4-methyl-N-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-nitrobenzenesulfonamide
CID 86798180
3-methyl-5-nitrobenzenesulfonyl fluoride
CID 165453288
N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120711138
4-methylsulfonyl-2,6-dinitroaniline
CID 3715196

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-5-nitrobenzenesulfonyl fluoride?
The IUPAC name of 3-fluoro-4-methyl-5-nitrobenzenesulfonyl fluoride (CID 122236054) is 3-fluoro-4-methyl-5-nitrobenzenesulfonyl fluoride.
What is the SMILES notation for 3-fluoro-4-methyl-5-nitrobenzenesulfonyl fluoride?
The canonical SMILES for 3-fluoro-4-methyl-5-nitrobenzenesulfonyl fluoride is Cc1c(F)cc(S(=O)(=O)F)cc1[N+](=O)[O-].
What is the InChIKey of 3-fluoro-4-methyl-5-nitrobenzenesulfonyl fluoride?
The InChIKey is CJBSKCOOOIRFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F2NO4S/c1-4-6(8)2-5(15(9,13)14)3-7(4)10(11)12/h2-3H,1H3.
What are the key properties of 3-fluoro-4-methyl-5-nitrobenzenesulfonyl fluoride?
3-fluoro-4-methyl-5-nitrobenzenesulfonyl fluoride has a molecular weight of 237.18 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-5-nitrobenzenesulfonyl fluoride is sourced from PubChem (CID 122236054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).