1-[bis[di(propan-2-yloxy)phosphoryl]methylsulfanyl]-3-(trifluoromethyl)benzene

C20H33F3O6P2S — CID 54512864

IUPAC1-[bis[di(propan-2-yloxy)phosphoryl]methylsulfanyl]-3-(trifluoromethyl)benzene
SMILESCC(C)OP(=O)(OC(C)C)C(Sc1cccc(C(F)(F)F)c1)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C20H33F3O6P2S/c1-13(2)26-30(24,27-14(3)4)19(31(25,28-15(5)6)29-16(7)8)32-18-11-9-10-17(12-18)20(21,22)23/h9-16,19H,1-8H3
InChIKeyYKJFIERCXKKVFD-UHFFFAOYSA-N
MW520.49 g/mol
LogP8.17
Rot. Bonds12

About 1-[bis[di(propan-2-yloxy)phosphoryl]methylsulfanyl]-3-(trifluoromethyl)benzene

1-[bis[di(propan-2-yloxy)phosphoryl]methylsulfanyl]-3-(trifluoromethyl)benzene (PubChem CID 54512864) has the molecular formula C20H33F3O6P2S and a molecular weight of 520.49 g/mol. Its IUPAC name is 1-[bis[di(propan-2-yloxy)phosphoryl]methylsulfanyl]-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[bis[di(propan-2-yloxy)phosphoryl]methylsulfanyl]-3-(trifluoromethyl)benzene
PubChem CID54512864
Molecular FormulaC20H33F3O6P2S
Molecular Weight520.49 g/mol
Exact Mass520.14
IUPAC Name1-[bis[di(propan-2-yloxy)phosphoryl]methylsulfanyl]-3-(trifluoromethyl)benzene
SMILESCC(C)OP(=O)(OC(C)C)C(Sc1cccc(C(F)(F)F)c1)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C20H33F3O6P2S/c1-13(2)26-30(24,27-14(3)4)19(31(25,28-15(5)6)29-16(7)8)32-18-11-9-10-17(12-18)20(21,22)23/h9-16,19H,1-8H3
InChIKeyYKJFIERCXKKVFD-UHFFFAOYSA-N
XLogP8.17
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.49
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[bis[di(propan-2-yloxy)phosphoryl]methylsulfanyl]-3-(trifluoromethyl)benzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[bis[di(propan-2-yloxy)phosphoryl]methylsulfanyl]-3-(trifluoromethyl)benzene?
The IUPAC name of 1-[bis[di(propan-2-yloxy)phosphoryl]methylsulfanyl]-3-(trifluoromethyl)benzene (CID 54512864) is 1-[bis[di(propan-2-yloxy)phosphoryl]methylsulfanyl]-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[bis[di(propan-2-yloxy)phosphoryl]methylsulfanyl]-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-[bis[di(propan-2-yloxy)phosphoryl]methylsulfanyl]-3-(trifluoromethyl)benzene is CC(C)OP(=O)(OC(C)C)C(Sc1cccc(C(F)(F)F)c1)P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of 1-[bis[di(propan-2-yloxy)phosphoryl]methylsulfanyl]-3-(trifluoromethyl)benzene?
The InChIKey is YKJFIERCXKKVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F3O6P2S/c1-13(2)26-30(24,27-14(3)4)19(31(25,28-15(5)6)29-16(7)8)32-18-11-9-10-17(12-18)20(21,22)23/h9-16,19H,1-8H3.
What are the key properties of 1-[bis[di(propan-2-yloxy)phosphoryl]methylsulfanyl]-3-(trifluoromethyl)benzene?
1-[bis[di(propan-2-yloxy)phosphoryl]methylsulfanyl]-3-(trifluoromethyl)benzene has a molecular weight of 520.49 g/mol, XLogP of 8.17, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis[di(propan-2-yloxy)phosphoryl]methylsulfanyl]-3-(trifluoromethyl)benzene is sourced from PubChem (CID 54512864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).