[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-4-yl]methanesulfinic acid

C14H17F3O5S2 — CID 174833897

IUPAC[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-4-yl]methanesulfinic acid
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC(CS(=O)O)CCO1
InChIInChI=1S/C14H17F3O5S2/c1-13(8-10(5-6-22-13)9-23(18)19)24(20,21)12-4-2-3-11(7-12)14(15,16)17/h2-4,7,10H,5-6,8-9H2,1H3,(H,18,19)
InChIKeyZKDSPJWWTNFAHA-UHFFFAOYSA-N
MW386.41 g/mol
LogP2.84
Rot. Bonds4

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

[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-4-yl]methanesulfinic acid (PubChem CID 174833897) has the molecular formula C14H17F3O5S2 and a molecular weight of 386.41 g/mol. Its IUPAC name is [2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-4-yl]methanesulfinic acid.

Molecular Properties

Compound Name[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-4-yl]methanesulfinic acid
PubChem CID174833897
Molecular FormulaC14H17F3O5S2
Molecular Weight386.41 g/mol
Exact Mass386.05
IUPAC Name[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-4-yl]methanesulfinic acid
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC(CS(=O)O)CCO1
InChIInChI=1S/C14H17F3O5S2/c1-13(8-10(5-6-22-13)9-23(18)19)24(20,21)12-4-2-3-11(7-12)14(15,16)17/h2-4,7,10H,5-6,8-9H2,1H3,(H,18,19)
InChIKeyZKDSPJWWTNFAHA-UHFFFAOYSA-N
XLogP2.84
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
[1-(2-hydroxyethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]methanesulfinic acid
CID 135353552
N-methyl-N-(oxolan-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 91905749
[3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinate
CID 174834109
N-[[(3R)-oxolan-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 94061219
2-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]oxirane
CID 115474691
4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonitrile
CID 118434249
1-(methoxymethyl)-5-[4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole-3-carbaldehyde
CID 126744293
methyl [4-(fluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonate
CID 87251554
5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 129023668
1-(methylsulfanylmethyl)-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyrazole
CID 126744295
3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazol-3-yl]oxetan-3-ol
CID 126744560

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-4-yl]methanesulfinic acid?
The IUPAC name of [2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-4-yl]methanesulfinic acid (CID 174833897) is [2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-4-yl]methanesulfinic acid.
What is the SMILES notation for [2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-4-yl]methanesulfinic acid?
The canonical SMILES for [2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-4-yl]methanesulfinic acid is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC(CS(=O)O)CCO1.
What is the InChIKey of [2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-4-yl]methanesulfinic acid?
The InChIKey is ZKDSPJWWTNFAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O5S2/c1-13(8-10(5-6-22-13)9-23(18)19)24(20,21)12-4-2-3-11(7-12)14(15,16)17/h2-4,7,10H,5-6,8-9H2,1H3,(H,18,19).
What are the key properties of [2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-4-yl]methanesulfinic acid?
[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-4-yl]methanesulfinic acid has a molecular weight of 386.41 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-4-yl]methanesulfinic acid is sourced from PubChem (CID 174833897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).