2,4,6-trimethyl-3-nitrobenzenesulfonyl fluoride

C9H10FNO4S — CID 12936050

IUPAC2,4,6-trimethyl-3-nitrobenzenesulfonyl fluoride
SMILESCc1cc(C)c(S(=O)(=O)F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H10FNO4S/c1-5-4-6(2)9(16(10,14)15)7(3)8(5)11(12)13/h4H,1-3H3
InChIKeyXYIFIFNJCQQJRP-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.18
Rot. Bonds2

About 2,4,6-trimethyl-3-nitrobenzenesulfonyl fluoride

2,4,6-trimethyl-3-nitrobenzenesulfonyl fluoride (PubChem CID 12936050) has the molecular formula C9H10FNO4S and a molecular weight of 247.25 g/mol. Its IUPAC name is 2,4,6-trimethyl-3-nitrobenzenesulfonyl fluoride.

Molecular Properties

Compound Name2,4,6-trimethyl-3-nitrobenzenesulfonyl fluoride
PubChem CID12936050
Molecular FormulaC9H10FNO4S
Molecular Weight247.25 g/mol
Exact Mass247.03
IUPAC Name2,4,6-trimethyl-3-nitrobenzenesulfonyl fluoride
SMILESCc1cc(C)c(S(=O)(=O)F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H10FNO4S/c1-5-4-6(2)9(16(10,14)15)7(3)8(5)11(12)13/h4H,1-3H3
InChIKeyXYIFIFNJCQQJRP-UHFFFAOYSA-N
XLogP2.18
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.18
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

o-Toluenesulfonyl chloride, 5-nitro-
CID 8457
4-Methyl-3-nitrobenzenesulfonyl chloride
CID 560638
Benzenesulfonyl fluoride, 4-methyl-3-nitro-
CID 308773
2-Methyl-3-nitrobenzene-1-sulfonyl chloride
CID 16770135
4-Tert-butyl-3-nitrobenzene-1-sulfonyl fluoride
CID 5148206
2,4-Dimethyl-5-nitrobenzenesulfonyl fluoride
CID 5082100
2-Methyl-5-nitrobenzenesulfonyl fluoride
CID 281130
2,4-Dimethyl-3-nitrobenzene-1-sulfonyl chloride
CID 18959821
2-Fluoro-4-methyl-5-nitrobenzene-1-sulfonyl chloride
CID 43455749
Benzenesulfonic acid, 2,4,6-trimethyl-3,5-dinitro-
CID 118403
Benzenesulfonic acid, 4-ethyl-3-nitro-
CID 171961
3-Methanesulfonamido-2,4,6-trimethylbenzene-1-sulfonyl chloride
CID 16775518

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-3-nitrobenzenesulfonyl fluoride?
The IUPAC name of 2,4,6-trimethyl-3-nitrobenzenesulfonyl fluoride (CID 12936050) is 2,4,6-trimethyl-3-nitrobenzenesulfonyl fluoride.
What is the SMILES notation for 2,4,6-trimethyl-3-nitrobenzenesulfonyl fluoride?
The canonical SMILES for 2,4,6-trimethyl-3-nitrobenzenesulfonyl fluoride is Cc1cc(C)c(S(=O)(=O)F)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2,4,6-trimethyl-3-nitrobenzenesulfonyl fluoride?
The InChIKey is XYIFIFNJCQQJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO4S/c1-5-4-6(2)9(16(10,14)15)7(3)8(5)11(12)13/h4H,1-3H3.
What are the key properties of 2,4,6-trimethyl-3-nitrobenzenesulfonyl fluoride?
2,4,6-trimethyl-3-nitrobenzenesulfonyl fluoride has a molecular weight of 247.25 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-3-nitrobenzenesulfonyl fluoride is sourced from PubChem (CID 12936050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).