[1-(2-hydroxyethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]methanesulfinic acid

C19H23F3N2O6S2 — CID 135353552

IUPAC[1-(2-hydroxyethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]methanesulfinic acid
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2cc(CS(=O)O)nn2CCO)C1
InChIInChI=1S/C19H23F3N2O6S2/c1-18(32(28,29)15-4-2-3-13(9-15)19(20,21)22)5-8-30-17(11-18)16-10-14(12-31(26)27)23-24(16)6-7-25/h2-4,9-10,17,25H,5-8,11-12H2,1H3,(H,26,27)
InChIKeyDSGXPMHSXCWVTQ-UHFFFAOYSA-N
MW496.53 g/mol
LogP2.70
Rot. Bonds7

About [1-(2-hydroxyethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]methanesulfinic acid

[1-(2-hydroxyethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]methanesulfinic acid (PubChem CID 135353552) has the molecular formula C19H23F3N2O6S2 and a molecular weight of 496.53 g/mol. Its IUPAC name is [1-(2-hydroxyethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]methanesulfinic acid.

Molecular Properties

Compound Name[1-(2-hydroxyethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]methanesulfinic acid
PubChem CID135353552
Molecular FormulaC19H23F3N2O6S2
Molecular Weight496.53 g/mol
Exact Mass496.09
IUPAC Name[1-(2-hydroxyethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]methanesulfinic acid
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2cc(CS(=O)O)nn2CCO)C1
InChIInChI=1S/C19H23F3N2O6S2/c1-18(32(28,29)15-4-2-3-13(9-15)19(20,21)22)5-8-30-17(11-18)16-10-14(12-31(26)27)23-24(16)6-7-25/h2-4,9-10,17,25H,5-8,11-12H2,1H3,(H,26,27)
InChIKeyDSGXPMHSXCWVTQ-UHFFFAOYSA-N
XLogP2.70
TPSA118.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]acetonitrile
CID 126744644
2,2-dimethyl-3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 126744217
2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]ethyl methanesulfonate
CID 126744620
2-methyl-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazol-5-one
CID 118434295
1-(methylsulfanylmethyl)-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyrazole
CID 126744295
1-butyl-5-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole
CID 126764384
[3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinate
CID 174834109
5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 129023668
5-bromo-3-fluoro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434304
1-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole
CID 126744641
3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434247

Frequently Asked Questions

What is the IUPAC name of [1-(2-hydroxyethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]methanesulfinic acid?
The IUPAC name of [1-(2-hydroxyethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]methanesulfinic acid (CID 135353552) is [1-(2-hydroxyethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]methanesulfinic acid.
What is the SMILES notation for [1-(2-hydroxyethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]methanesulfinic acid?
The canonical SMILES for [1-(2-hydroxyethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]methanesulfinic acid is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2cc(CS(=O)O)nn2CCO)C1.
What is the InChIKey of [1-(2-hydroxyethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]methanesulfinic acid?
The InChIKey is DSGXPMHSXCWVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O6S2/c1-18(32(28,29)15-4-2-3-13(9-15)19(20,21)22)5-8-30-17(11-18)16-10-14(12-31(26)27)23-24(16)6-7-25/h2-4,9-10,17,25H,5-8,11-12H2,1H3,(H,26,27).
What are the key properties of [1-(2-hydroxyethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]methanesulfinic acid?
[1-(2-hydroxyethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]methanesulfinic acid has a molecular weight of 496.53 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-hydroxyethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]methanesulfinic acid is sourced from PubChem (CID 135353552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).