1,1,1-trifluoro-2-[4-(4-nitrophenyl)sulfonylphenyl]propan-2-ol

C15H12F3NO5S — CID 52942398

IUPAC1,1,1-trifluoro-2-[4-(4-nitrophenyl)sulfonylphenyl]propan-2-ol
SMILESCC(O)(c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(F)(F)F
InChIInChI=1S/C15H12F3NO5S/c1-14(20,15(16,17)18)10-2-6-12(7-3-10)25(23,24)13-8-4-11(5-9-13)19(21)22/h2-9,20H,1H3
InChIKeyAZFKXBDELQNCEH-UHFFFAOYSA-N
MW375.32 g/mol
LogP3.20
Rot. Bonds4

About 1,1,1-trifluoro-2-[4-(4-nitrophenyl)sulfonylphenyl]propan-2-ol

1,1,1-trifluoro-2-[4-(4-nitrophenyl)sulfonylphenyl]propan-2-ol (PubChem CID 52942398) has the molecular formula C15H12F3NO5S and a molecular weight of 375.32 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[4-(4-nitrophenyl)sulfonylphenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[4-(4-nitrophenyl)sulfonylphenyl]propan-2-ol
PubChem CID52942398
Molecular FormulaC15H12F3NO5S
Molecular Weight375.32 g/mol
Exact Mass375.04
IUPAC Name1,1,1-trifluoro-2-[4-(4-nitrophenyl)sulfonylphenyl]propan-2-ol
SMILESCC(O)(c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(F)(F)F
InChIInChI=1S/C15H12F3NO5S/c1-14(20,15(16,17)18)10-2-6-12(7-3-10)25(23,24)13-8-4-11(5-9-13)19(21)22/h2-9,20H,1H3
InChIKeyAZFKXBDELQNCEH-UHFFFAOYSA-N
XLogP3.20
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.32
LogP ≤ 53.20
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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Related Compounds

Rac-2-(4-(2-chloro-4-nitrophenylsulfonyl)phenyl)-1,1,1-trifluoropropan-2-ol
CID 52941374
[2,2-Difluoro-1-(4-nitrophenyl)ethenyl] 4-methylbenzenesulfonate
CID 135004075
1-(4-Fluorophenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol
CID 134849097
[3-Hydroxy-3-(4-nitrophenyl)butyl] 4-(trifluoromethyl)benzenesulfonate
CID 89723358
1-(4-Methylphenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol
CID 53381055
1-(4-Nitrophenyl)sulfonyl-2-phenylpropan-2-ol
CID 53381750
1-(Benzenesulfonyl)-2-(4-nitrophenyl)propan-2-ol
CID 134849096
(2S,3S)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-1,3,4,6,7,8-hexahydronaphthalen-2-ol
CID 139045604
4-Methyl-2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)penta-2,3-dien-1-ol
CID 154718519
(1R,2R)-2-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)-1-phenylpropan-1-ol
CID 168328377
[3-Fluoro-4-(4-nitrophenyl)sulfanylphenyl]methanol
CID 55240430
(1R)-1-[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]ethanol
CID 63835020

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[4-(4-nitrophenyl)sulfonylphenyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[4-(4-nitrophenyl)sulfonylphenyl]propan-2-ol (CID 52942398) is 1,1,1-trifluoro-2-[4-(4-nitrophenyl)sulfonylphenyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[4-(4-nitrophenyl)sulfonylphenyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[4-(4-nitrophenyl)sulfonylphenyl]propan-2-ol is CC(O)(c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[4-(4-nitrophenyl)sulfonylphenyl]propan-2-ol?
The InChIKey is AZFKXBDELQNCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO5S/c1-14(20,15(16,17)18)10-2-6-12(7-3-10)25(23,24)13-8-4-11(5-9-13)19(21)22/h2-9,20H,1H3.
What are the key properties of 1,1,1-trifluoro-2-[4-(4-nitrophenyl)sulfonylphenyl]propan-2-ol?
1,1,1-trifluoro-2-[4-(4-nitrophenyl)sulfonylphenyl]propan-2-ol has a molecular weight of 375.32 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[4-(4-nitrophenyl)sulfonylphenyl]propan-2-ol is sourced from PubChem (CID 52942398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).