2-(1,1,2-trichloro-2,2-difluoroethyl)sulfanyl-4,5-dihydroisoindole-1,3-diol

C10H8Cl3F2NO2S — CID 54345382

IUPAC2-(1,1,2-trichloro-2,2-difluoroethyl)sulfanyl-4,5-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1SC(Cl)(Cl)C(F)(F)Cl)CCC=C2
InChIInChI=1S/C10H8Cl3F2NO2S/c11-9(12,10(13,14)15)19-16-7(17)5-3-1-2-4-6(5)8(16)18/h1,3,17-18H,2,4H2
InChIKeyUBYMYDXNRAPKEB-UHFFFAOYSA-N
MW350.60 g/mol
LogP4.32
Rot. Bonds3

About 2-(1,1,2-trichloro-2,2-difluoroethyl)sulfanyl-4,5-dihydroisoindole-1,3-diol

2-(1,1,2-trichloro-2,2-difluoroethyl)sulfanyl-4,5-dihydroisoindole-1,3-diol (PubChem CID 54345382) has the molecular formula C10H8Cl3F2NO2S and a molecular weight of 350.60 g/mol. Its IUPAC name is 2-(1,1,2-trichloro-2,2-difluoroethyl)sulfanyl-4,5-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-(1,1,2-trichloro-2,2-difluoroethyl)sulfanyl-4,5-dihydroisoindole-1,3-diol
PubChem CID54345382
Molecular FormulaC10H8Cl3F2NO2S
Molecular Weight350.60 g/mol
Exact Mass348.93
IUPAC Name2-(1,1,2-trichloro-2,2-difluoroethyl)sulfanyl-4,5-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1SC(Cl)(Cl)C(F)(F)Cl)CCC=C2
InChIInChI=1S/C10H8Cl3F2NO2S/c11-9(12,10(13,14)15)19-16-7(17)5-3-1-2-4-6(5)8(16)18/h1,3,17-18H,2,4H2
InChIKeyUBYMYDXNRAPKEB-UHFFFAOYSA-N
XLogP4.32
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.60
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2-trichloro-2,2-difluoroethyl)sulfanyl-4,5-dihydroisoindole-1,3-diol?
The IUPAC name of 2-(1,1,2-trichloro-2,2-difluoroethyl)sulfanyl-4,5-dihydroisoindole-1,3-diol (CID 54345382) is 2-(1,1,2-trichloro-2,2-difluoroethyl)sulfanyl-4,5-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-(1,1,2-trichloro-2,2-difluoroethyl)sulfanyl-4,5-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-(1,1,2-trichloro-2,2-difluoroethyl)sulfanyl-4,5-dihydroisoindole-1,3-diol is Oc1c2c(c(O)n1SC(Cl)(Cl)C(F)(F)Cl)CCC=C2.
What is the InChIKey of 2-(1,1,2-trichloro-2,2-difluoroethyl)sulfanyl-4,5-dihydroisoindole-1,3-diol?
The InChIKey is UBYMYDXNRAPKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl3F2NO2S/c11-9(12,10(13,14)15)19-16-7(17)5-3-1-2-4-6(5)8(16)18/h1,3,17-18H,2,4H2.
What are the key properties of 2-(1,1,2-trichloro-2,2-difluoroethyl)sulfanyl-4,5-dihydroisoindole-1,3-diol?
2-(1,1,2-trichloro-2,2-difluoroethyl)sulfanyl-4,5-dihydroisoindole-1,3-diol has a molecular weight of 350.60 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2-trichloro-2,2-difluoroethyl)sulfanyl-4,5-dihydroisoindole-1,3-diol is sourced from PubChem (CID 54345382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).