4-tert-butyl-3-nitrobenzenesulfonyl fluoride

C10H12FNO4S — CID 5148206

IUPAC4-tert-butyl-3-nitrobenzenesulfonyl fluoride
SMILESCC(C)(C)c1ccc(S(=O)(=O)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12FNO4S/c1-10(2,3)8-5-4-7(17(11,15)16)6-9(8)12(13)14/h4-6H,1-3H3
InChIKeyNJWWTBFXWQPIJJ-UHFFFAOYSA-N
MW261.27 g/mol
LogP2.55
Rot. Bonds2

About 4-tert-butyl-3-nitrobenzenesulfonyl fluoride

4-tert-butyl-3-nitrobenzenesulfonyl fluoride (PubChem CID 5148206) has the molecular formula C10H12FNO4S and a molecular weight of 261.27 g/mol. Its IUPAC name is 4-tert-butyl-3-nitrobenzenesulfonyl fluoride.

Molecular Properties

Compound Name4-tert-butyl-3-nitrobenzenesulfonyl fluoride
PubChem CID5148206
Molecular FormulaC10H12FNO4S
Molecular Weight261.27 g/mol
Exact Mass261.05
IUPAC Name4-tert-butyl-3-nitrobenzenesulfonyl fluoride
SMILESCC(C)(C)c1ccc(S(=O)(=O)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12FNO4S/c1-10(2,3)8-5-4-7(17(11,15)16)6-9(8)12(13)14/h4-6H,1-3H3
InChIKeyNJWWTBFXWQPIJJ-UHFFFAOYSA-N
XLogP2.55
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 52.55
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 4-tert-butyl-3-nitrobenzenesulfonyl fluoride?
The IUPAC name of 4-tert-butyl-3-nitrobenzenesulfonyl fluoride (CID 5148206) is 4-tert-butyl-3-nitrobenzenesulfonyl fluoride.
What is the SMILES notation for 4-tert-butyl-3-nitrobenzenesulfonyl fluoride?
The canonical SMILES for 4-tert-butyl-3-nitrobenzenesulfonyl fluoride is CC(C)(C)c1ccc(S(=O)(=O)F)cc1[N+](=O)[O-].
What is the InChIKey of 4-tert-butyl-3-nitrobenzenesulfonyl fluoride?
The InChIKey is NJWWTBFXWQPIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO4S/c1-10(2,3)8-5-4-7(17(11,15)16)6-9(8)12(13)14/h4-6H,1-3H3.
What are the key properties of 4-tert-butyl-3-nitrobenzenesulfonyl fluoride?
4-tert-butyl-3-nitrobenzenesulfonyl fluoride has a molecular weight of 261.27 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-nitrobenzenesulfonyl fluoride is sourced from PubChem (CID 5148206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).