1-(4-fluorophenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol

C15H14FNO5S — CID 134849097

IUPAC1-(4-fluorophenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol
SMILESCC(O)(CS(=O)(=O)c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14FNO5S/c1-15(18,11-2-6-13(7-3-11)17(19)20)10-23(21,22)14-8-4-12(16)5-9-14/h2-9,18H,10H2,1H3
InChIKeyJZJHITZVBRHVRA-UHFFFAOYSA-N
MW339.34 g/mol
LogP2.42
Rot. Bonds5

About 1-(4-fluorophenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol

1-(4-fluorophenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol (PubChem CID 134849097) has the molecular formula C15H14FNO5S and a molecular weight of 339.34 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol
PubChem CID134849097
Molecular FormulaC15H14FNO5S
Molecular Weight339.34 g/mol
Exact Mass339.06
IUPAC Name1-(4-fluorophenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol
SMILESCC(O)(CS(=O)(=O)c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14FNO5S/c1-15(18,11-2-6-13(7-3-11)17(19)20)10-23(21,22)14-8-4-12(16)5-9-14/h2-9,18H,10H2,1H3
InChIKeyJZJHITZVBRHVRA-UHFFFAOYSA-N
XLogP2.42
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(4-fluorophenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol (CID 134849097) is 1-(4-fluorophenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol is CC(O)(CS(=O)(=O)c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol?
The InChIKey is JZJHITZVBRHVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO5S/c1-15(18,11-2-6-13(7-3-11)17(19)20)10-23(21,22)14-8-4-12(16)5-9-14/h2-9,18H,10H2,1H3.
What are the key properties of 1-(4-fluorophenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol?
1-(4-fluorophenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol has a molecular weight of 339.34 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol is sourced from PubChem (CID 134849097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).