[3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinate

C21H19F6O5S2- — CID 174834109

IUPAC[3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinate
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2cc(CS(=O)[O-])cc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H20F6O5S2/c1-19(34(30,31)17-4-2-3-15(10-17)20(22,23)24)5-6-32-18(11-19)14-7-13(12-33(28)29)8-16(9-14)21(25,26)27/h2-4,7-10,18H,5-6,11-12H2,1H3,(H,28,29)/p-1
InChIKeyLFMXZELLBWOXGJ-UHFFFAOYSA-M
MW529.50 g/mol
LogP5.19
Rot. Bonds5

About [3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinate

[3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinate (PubChem CID 174834109) has the molecular formula C21H19F6O5S2- and a molecular weight of 529.50 g/mol. Its IUPAC name is [3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinate.

Molecular Properties

Compound Name[3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinate
PubChem CID174834109
Molecular FormulaC21H19F6O5S2-
Molecular Weight529.50 g/mol
Exact Mass529.06
IUPAC Name[3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinate
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2cc(CS(=O)[O-])cc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H20F6O5S2/c1-19(34(30,31)17-4-2-3-15(10-17)20(22,23)24)5-6-32-18(11-19)14-7-13(12-33(28)29)8-16(9-14)21(25,26)27/h2-4,7-10,18H,5-6,11-12H2,1H3,(H,28,29)/p-1
InChIKeyLFMXZELLBWOXGJ-UHFFFAOYSA-M
XLogP5.19
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.50
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinic acid
CID 175304563
5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 129023668
2-methyl-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazol-5-one
CID 118434295
5-bromo-3-fluoro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434304
5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyridine
CID 118434254
[1-(2-hydroxyethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]methanesulfinic acid
CID 135353552
2-(4-bromophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methyloxane
CID 118432426
3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434247
3-(2-methylsulfonylpropan-2-yl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 126744557
1-(methylsulfanylmethyl)-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyrazole
CID 126744295
2,2-dimethyl-3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 126744217
3-(2-methylpropylsulfonyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 126744537

Frequently Asked Questions

What is the IUPAC name of [3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinate?
The IUPAC name of [3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinate (CID 174834109) is [3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinate.
What is the SMILES notation for [3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinate?
The canonical SMILES for [3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinate is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2cc(CS(=O)[O-])cc(C(F)(F)F)c2)C1.
What is the InChIKey of [3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinate?
The InChIKey is LFMXZELLBWOXGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20F6O5S2/c1-19(34(30,31)17-4-2-3-15(10-17)20(22,23)24)5-6-32-18(11-19)14-7-13(12-33(28)29)8-16(9-14)21(25,26)27/h2-4,7-10,18H,5-6,11-12H2,1H3,(H,28,29)/p-1.
What are the key properties of [3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinate?
[3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinate has a molecular weight of 529.50 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinate is sourced from PubChem (CID 174834109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).