(1,1,2,2,3,3-hexadeuterio-4,4,4-trifluorobutyl) 4-methylbenzenesulfonate

C11H13F3O3S — CID 175824893

IUPAC(1,1,2,2,3,3-hexadeuterio-4,4,4-trifluorobutyl) 4-methylbenzenesulfonate
SMILES[2H]C([2H])(OS(=O)(=O)c1ccc(C)cc1)C([2H])([2H])C([2H])([2H])C(F)(F)F
InChIInChI=1S/C11H13F3O3S/c1-9-3-5-10(6-4-9)18(15,16)17-8-2-7-11(12,13)14/h3-6H,2,7-8H2,1H3/i2D2,7D2,8D2
InChIKeyGCDCOBYBHQJKDU-RKXSNLOHSA-N
MW288.32 g/mol
LogP3.04
Rot. Bonds5

About (1,1,2,2,3,3-hexadeuterio-4,4,4-trifluorobutyl) 4-methylbenzenesulfonate

(1,1,2,2,3,3-hexadeuterio-4,4,4-trifluorobutyl) 4-methylbenzenesulfonate (PubChem CID 175824893) has the molecular formula C11H13F3O3S and a molecular weight of 288.32 g/mol. Its IUPAC name is (1,1,2,2,3,3-hexadeuterio-4,4,4-trifluorobutyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1,1,2,2,3,3-hexadeuterio-4,4,4-trifluorobutyl) 4-methylbenzenesulfonate
PubChem CID175824893
Molecular FormulaC11H13F3O3S
Molecular Weight288.32 g/mol
Exact Mass288.09
IUPAC Name(1,1,2,2,3,3-hexadeuterio-4,4,4-trifluorobutyl) 4-methylbenzenesulfonate
SMILES[2H]C([2H])(OS(=O)(=O)c1ccc(C)cc1)C([2H])([2H])C([2H])([2H])C(F)(F)F
InChIInChI=1S/C11H13F3O3S/c1-9-3-5-10(6-4-9)18(15,16)17-8-2-7-11(12,13)14/h3-6H,2,7-8H2,1H3/i2D2,7D2,8D2
InChIKeyGCDCOBYBHQJKDU-RKXSNLOHSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (1,1,2,2,3,3-hexadeuterio-4,4,4-trifluorobutyl) 4-methylbenzenesulfonate 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

[1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
CID 10787307
[2-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterioethyl] 4-methylbenzenesulfonate
CID 169435361
[1,1,2,2-tetradeuterio-2-[(4-methylphenyl)sulfonyl-[1,1,2,2-tetradeuterio-2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl] 4-methylbenzenesulfonate
CID 10840905
1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxyethyl)disulfanyl]ethanol;[1,1-dideuterio-2-[[2,2-dideuterio-2-(4-methylphenyl)sulfonyloxyethyl]disulfanyl]ethyl] 4-methylbenzenesulfonate
CID 165092536
[3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 177440983
2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
CID 164747573
1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethanol;[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl] 4-methylbenzenesulfonate
CID 167570210
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 84820678
[1,1,2,2-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 89368645
[(1R)-1-deuterio-3-oxobutyl] 4-methylbenzenesulfonate
CID 25240668

Frequently Asked Questions

What is the IUPAC name of (1,1,2,2,3,3-hexadeuterio-4,4,4-trifluorobutyl) 4-methylbenzenesulfonate?
The IUPAC name of (1,1,2,2,3,3-hexadeuterio-4,4,4-trifluorobutyl) 4-methylbenzenesulfonate (CID 175824893) is (1,1,2,2,3,3-hexadeuterio-4,4,4-trifluorobutyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1,1,2,2,3,3-hexadeuterio-4,4,4-trifluorobutyl) 4-methylbenzenesulfonate?
The canonical SMILES for (1,1,2,2,3,3-hexadeuterio-4,4,4-trifluorobutyl) 4-methylbenzenesulfonate is [2H]C([2H])(OS(=O)(=O)c1ccc(C)cc1)C([2H])([2H])C([2H])([2H])C(F)(F)F.
What is the InChIKey of (1,1,2,2,3,3-hexadeuterio-4,4,4-trifluorobutyl) 4-methylbenzenesulfonate?
The InChIKey is GCDCOBYBHQJKDU-RKXSNLOHSA-N. The full InChI is InChI=1S/C11H13F3O3S/c1-9-3-5-10(6-4-9)18(15,16)17-8-2-7-11(12,13)14/h3-6H,2,7-8H2,1H3/i2D2,7D2,8D2.
What are the key properties of (1,1,2,2,3,3-hexadeuterio-4,4,4-trifluorobutyl) 4-methylbenzenesulfonate?
(1,1,2,2,3,3-hexadeuterio-4,4,4-trifluorobutyl) 4-methylbenzenesulfonate has a molecular weight of 288.32 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,2,2,3,3-hexadeuterio-4,4,4-trifluorobutyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 175824893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).