2,2,2-trifluoro-1-[4-(4-methylperoxysulfanylphenyl)phenyl]ethane-1,1-diol

C15H13F3O4S — CID 58599721

IUPAC2,2,2-trifluoro-1-[4-(4-methylperoxysulfanylphenyl)phenyl]ethane-1,1-diol
SMILESCOOSc1ccc(-c2ccc(C(O)(O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C15H13F3O4S/c1-21-22-23-13-8-4-11(5-9-13)10-2-6-12(7-3-10)14(19,20)15(16,17)18/h2-9,19-20H,1H3
InChIKeyRGRMPFLZUNDPSP-UHFFFAOYSA-N
MW346.33 g/mol
LogP3.64
Rot. Bonds5

About 2,2,2-trifluoro-1-[4-(4-methylperoxysulfanylphenyl)phenyl]ethane-1,1-diol

2,2,2-trifluoro-1-[4-(4-methylperoxysulfanylphenyl)phenyl]ethane-1,1-diol (PubChem CID 58599721) has the molecular formula C15H13F3O4S and a molecular weight of 346.33 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-(4-methylperoxysulfanylphenyl)phenyl]ethane-1,1-diol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-(4-methylperoxysulfanylphenyl)phenyl]ethane-1,1-diol
PubChem CID58599721
Molecular FormulaC15H13F3O4S
Molecular Weight346.33 g/mol
Exact Mass346.05
IUPAC Name2,2,2-trifluoro-1-[4-(4-methylperoxysulfanylphenyl)phenyl]ethane-1,1-diol
SMILESCOOSc1ccc(-c2ccc(C(O)(O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C15H13F3O4S/c1-21-22-23-13-8-4-11(5-9-13)10-2-6-12(7-3-10)14(19,20)15(16,17)18/h2-9,19-20H,1H3
InChIKeyRGRMPFLZUNDPSP-UHFFFAOYSA-N
XLogP3.64
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-4-(trifluoromethoxysulfanyl)benzene
CID 141407639
N-(4-methylperoxysulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide
CID 123795838
1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol
CID 23528246
1-(1,2,2-trifluoroethenoxysulfanyl)-4-(trifluoromethyl)benzene
CID 141493522
5-(4-methylperoxysulfanylphenyl)-1-(3-methylphenyl)pyridin-2-one
CID 91577198
sodium (Z)-1,1,1-trifluoro-4-[4-(3-methylperoxysulfanylphenyl)phenyl]-4-oxobut-2-en-2-olate
CID 168837420
2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]acetic acid
CID 22575053
2-[4-(4-fluorophenyl)-5-(4-methylperoxysulfanylphenyl)-1,3-oxazol-2-yl]ethanol
CID 54033734
1-tert-butyl-4-[4-(1,1,1-trifluoro-2,3,3-trimethylbutan-2-yl)phenyl]benzene
CID 177188971
methyl (2S)-2,3,3,3-tetrafluoro-2-(4-phenylphenyl)propanoate
CID 98040440
N-[4-[4-amino-6-(4-methylperoxysulfanylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-oxoethanesulfonamide
CID 58089435
(4-tert-butylphenyl)sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87394574

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-(4-methylperoxysulfanylphenyl)phenyl]ethane-1,1-diol?
The IUPAC name of 2,2,2-trifluoro-1-[4-(4-methylperoxysulfanylphenyl)phenyl]ethane-1,1-diol (CID 58599721) is 2,2,2-trifluoro-1-[4-(4-methylperoxysulfanylphenyl)phenyl]ethane-1,1-diol.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-(4-methylperoxysulfanylphenyl)phenyl]ethane-1,1-diol?
The canonical SMILES for 2,2,2-trifluoro-1-[4-(4-methylperoxysulfanylphenyl)phenyl]ethane-1,1-diol is COOSc1ccc(-c2ccc(C(O)(O)C(F)(F)F)cc2)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-(4-methylperoxysulfanylphenyl)phenyl]ethane-1,1-diol?
The InChIKey is RGRMPFLZUNDPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3O4S/c1-21-22-23-13-8-4-11(5-9-13)10-2-6-12(7-3-10)14(19,20)15(16,17)18/h2-9,19-20H,1H3.
What are the key properties of 2,2,2-trifluoro-1-[4-(4-methylperoxysulfanylphenyl)phenyl]ethane-1,1-diol?
2,2,2-trifluoro-1-[4-(4-methylperoxysulfanylphenyl)phenyl]ethane-1,1-diol has a molecular weight of 346.33 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-(4-methylperoxysulfanylphenyl)phenyl]ethane-1,1-diol is sourced from PubChem (CID 58599721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).