[1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-yl] methanesulfonate

C10H10F3NO5S — CID 88575146

IUPAC[1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-yl] methanesulfonate
SMILESCC(OS(C)(=O)=O)(c1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C10H10F3NO5S/c1-9(10(11,12)13,19-20(2,17)18)7-3-5-8(6-4-7)14(15)16/h3-6H,1-2H3
InChIKeyOPIHHRAZDOYFII-UHFFFAOYSA-N
MW313.25 g/mol
LogP2.35
Rot. Bonds4

About [1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-yl] methanesulfonate

[1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-yl] methanesulfonate (PubChem CID 88575146) has the molecular formula C10H10F3NO5S and a molecular weight of 313.25 g/mol. Its IUPAC name is [1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-yl] methanesulfonate
PubChem CID88575146
Molecular FormulaC10H10F3NO5S
Molecular Weight313.25 g/mol
Exact Mass313.02
IUPAC Name[1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-yl] methanesulfonate
SMILESCC(OS(C)(=O)=O)(c1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C10H10F3NO5S/c1-9(10(11,12)13,19-20(2,17)18)7-3-5-8(6-4-7)14(15)16/h3-6H,1-2H3
InChIKeyOPIHHRAZDOYFII-UHFFFAOYSA-N
XLogP2.35
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.25
LogP ≤ 52.35
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-yl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 58813053
ethane;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 145146727
1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride
CID 174710355
[1-[3,5-bis(trifluoromethyl)phenyl]-2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethyl] methanesulfonate
CID 59229507
[(4-tert-butylphenyl)-(4-nitrophenyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 11541047
4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-nitrophenyl)heptan-2-ol
CID 162347380
1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene
CID 121011525
1,4-bis[2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]benzene
CID 15217324
[1,1-difluoro-2-methyl-1-(4-nitrophenyl)propan-2-yl] hydrogen carbonate
CID 177164602
difluoro-methyl-(4-nitrophenyl)-λ4-sulfane
CID 174821452
2-methylsulfonyl-4-nitro-1-(trifluoromethoxy)benzene
CID 22311166
1-nitro-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]benzene
CID 139245825

Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-yl] methanesulfonate?
The IUPAC name of [1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-yl] methanesulfonate (CID 88575146) is [1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-yl] methanesulfonate.
What is the SMILES notation for [1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-yl] methanesulfonate?
The canonical SMILES for [1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-yl] methanesulfonate is CC(OS(C)(=O)=O)(c1ccc([N+](=O)[O-])cc1)C(F)(F)F.
What is the InChIKey of [1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-yl] methanesulfonate?
The InChIKey is OPIHHRAZDOYFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO5S/c1-9(10(11,12)13,19-20(2,17)18)7-3-5-8(6-4-7)14(15)16/h3-6H,1-2H3.
What are the key properties of [1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-yl] methanesulfonate?
[1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-yl] methanesulfonate has a molecular weight of 313.25 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-yl] methanesulfonate is sourced from PubChem (CID 88575146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).