2,4-dimethyl-5-nitrobenzenesulfonyl fluoride

C8H8FNO4S — CID 5082100

IUPAC2,4-dimethyl-5-nitrobenzenesulfonyl fluoride
SMILESCc1cc(C)c(S(=O)(=O)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H8FNO4S/c1-5-3-6(2)8(15(9,13)14)4-7(5)10(11)12/h3-4H,1-2H3
InChIKeyQXWWYDWHZXVCMF-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.87
Rot. Bonds2

About 2,4-dimethyl-5-nitrobenzenesulfonyl fluoride

2,4-dimethyl-5-nitrobenzenesulfonyl fluoride (PubChem CID 5082100) has the molecular formula C8H8FNO4S and a molecular weight of 233.22 g/mol. Its IUPAC name is 2,4-dimethyl-5-nitrobenzenesulfonyl fluoride.

Molecular Properties

Compound Name2,4-dimethyl-5-nitrobenzenesulfonyl fluoride
PubChem CID5082100
Molecular FormulaC8H8FNO4S
Molecular Weight233.22 g/mol
Exact Mass233.02
IUPAC Name2,4-dimethyl-5-nitrobenzenesulfonyl fluoride
SMILESCc1cc(C)c(S(=O)(=O)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H8FNO4S/c1-5-3-6(2)8(15(9,13)14)4-7(5)10(11)12/h3-4H,1-2H3
InChIKeyQXWWYDWHZXVCMF-UHFFFAOYSA-N
XLogP1.87
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.87
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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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-nitrobenzenesulfonyl fluoride?
The IUPAC name of 2,4-dimethyl-5-nitrobenzenesulfonyl fluoride (CID 5082100) is 2,4-dimethyl-5-nitrobenzenesulfonyl fluoride.
What is the SMILES notation for 2,4-dimethyl-5-nitrobenzenesulfonyl fluoride?
The canonical SMILES for 2,4-dimethyl-5-nitrobenzenesulfonyl fluoride is Cc1cc(C)c(S(=O)(=O)F)cc1[N+](=O)[O-].
What is the InChIKey of 2,4-dimethyl-5-nitrobenzenesulfonyl fluoride?
The InChIKey is QXWWYDWHZXVCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FNO4S/c1-5-3-6(2)8(15(9,13)14)4-7(5)10(11)12/h3-4H,1-2H3.
What are the key properties of 2,4-dimethyl-5-nitrobenzenesulfonyl fluoride?
2,4-dimethyl-5-nitrobenzenesulfonyl fluoride has a molecular weight of 233.22 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-nitrobenzenesulfonyl fluoride is sourced from PubChem (CID 5082100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).