1-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]ethanone

C14H10FNO5S — CID 15933412

IUPAC1-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10FNO5S/c1-9(17)10-2-7-14(13(8-10)16(18)19)22(20,21)12-5-3-11(15)4-6-12/h2-8H,1H3
InChIKeyHUZVOQHUTXPYPL-UHFFFAOYSA-N
MW323.30 g/mol
LogP2.77
Rot. Bonds4

About 1-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]ethanone

1-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]ethanone (PubChem CID 15933412) has the molecular formula C14H10FNO5S and a molecular weight of 323.30 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]ethanone
PubChem CID15933412
Molecular FormulaC14H10FNO5S
Molecular Weight323.30 g/mol
Exact Mass323.03
IUPAC Name1-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10FNO5S/c1-9(17)10-2-7-14(13(8-10)16(18)19)22(20,21)12-5-3-11(15)4-6-12/h2-8H,1H3
InChIKeyHUZVOQHUTXPYPL-UHFFFAOYSA-N
XLogP2.77
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 52.77
H-Bond Donors ≤ 50
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-(4-fluorophenyl)sulfonyl-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]ethanone (CID 15933412) is 1-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]ethanone?
The InChIKey is HUZVOQHUTXPYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO5S/c1-9(17)10-2-7-14(13(8-10)16(18)19)22(20,21)12-5-3-11(15)4-6-12/h2-8H,1H3.
What are the key properties of 1-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]ethanone?
1-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]ethanone has a molecular weight of 323.30 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]ethanone is sourced from PubChem (CID 15933412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).