1-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfonylethanone

C16H9F6NO5S — CID 162413850

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfonylethanone
SMILESO=C(CS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H9F6NO5S/c17-15(18,19)10-5-9(6-11(7-10)16(20,21)22)14(24)8-29(27,28)13-3-1-12(2-4-13)23(25)26/h1-7H,8H2
InChIKeyDXKQIIVYQDZXDC-UHFFFAOYSA-N
MW441.31 g/mol
LogP4.29
Rot. Bonds5

About 1-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfonylethanone

1-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfonylethanone (PubChem CID 162413850) has the molecular formula C16H9F6NO5S and a molecular weight of 441.31 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfonylethanone.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfonylethanone
PubChem CID162413850
Molecular FormulaC16H9F6NO5S
Molecular Weight441.31 g/mol
Exact Mass441.01
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfonylethanone
SMILESO=C(CS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H9F6NO5S/c17-15(18,19)10-5-9(6-11(7-10)16(20,21)22)14(24)8-29(27,28)13-3-1-12(2-4-13)23(25)26/h1-7H,8H2
InChIKeyDXKQIIVYQDZXDC-UHFFFAOYSA-N
XLogP4.29
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.31
LogP ≤ 54.29
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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Related Compounds

2-(4-nitrophenyl)sulfonyl-1-phenylethanone
CID 11088058
1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonylethanone
CID 10969213
1-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylethanone
CID 102266574
2-bromo-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone
CID 131878866
1-phenyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethanone
CID 175018322
5-[2-[3,5-bis(trifluoromethyl)benzoyl]hydrazinyl]-N-(4-nitrophenyl)-5-oxopentanamide
CID 3547370
1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride
CID 174710355
2-(4-methoxyphenyl)sulfonyl-1-(3-nitrophenyl)ethanone
CID 70940154
(4-nitrophenyl) 3-fluoro-5-(trifluoromethyl)benzoate
CID 91730958
N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 60593476
5-[(4-nitrophenyl)sulfonylmethyl]furan-3-carboxylic acid
CID 62267622
1-[3,5-bis(trifluoromethyl)phenyl]-2-iodoethanone
CID 22138000

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfonylethanone?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfonylethanone (CID 162413850) is 1-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfonylethanone.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfonylethanone?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfonylethanone is O=C(CS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfonylethanone?
The InChIKey is DXKQIIVYQDZXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F6NO5S/c17-15(18,19)10-5-9(6-11(7-10)16(20,21)22)14(24)8-29(27,28)13-3-1-12(2-4-13)23(25)26/h1-7H,8H2.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfonylethanone?
1-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfonylethanone has a molecular weight of 441.31 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfonylethanone is sourced from PubChem (CID 162413850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).