[4-(5-phenyl-1,3-dioxan-2-yl)phenyl] methanesulfinate

C17H18O4S — CID 90785635

IUPAC[4-(5-phenyl-1,3-dioxan-2-yl)phenyl] methanesulfinate
SMILESCS(=O)Oc1ccc(C2OCC(c3ccccc3)CO2)cc1
InChIInChI=1S/C17H18O4S/c1-22(18)21-16-9-7-14(8-10-16)17-19-11-15(12-20-17)13-5-3-2-4-6-13/h2-10,15,17H,11-12H2,1H3
InChIKeyFCJKKZCBQQOVHT-UHFFFAOYSA-N
MW318.39 g/mol
LogP3.19
Rot. Bonds4

About [4-(5-phenyl-1,3-dioxan-2-yl)phenyl] methanesulfinate

[4-(5-phenyl-1,3-dioxan-2-yl)phenyl] methanesulfinate (PubChem CID 90785635) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is [4-(5-phenyl-1,3-dioxan-2-yl)phenyl] methanesulfinate.

Molecular Properties

Compound Name[4-(5-phenyl-1,3-dioxan-2-yl)phenyl] methanesulfinate
PubChem CID90785635
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name[4-(5-phenyl-1,3-dioxan-2-yl)phenyl] methanesulfinate
SMILESCS(=O)Oc1ccc(C2OCC(c3ccccc3)CO2)cc1
InChIInChI=1S/C17H18O4S/c1-22(18)21-16-9-7-14(8-10-16)17-19-11-15(12-20-17)13-5-3-2-4-6-13/h2-10,15,17H,11-12H2,1H3
InChIKeyFCJKKZCBQQOVHT-UHFFFAOYSA-N
XLogP3.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-hydroperoxyphenyl)-5-phenyl-1,3-dioxane
CID 90892054
2-(4-methylphenyl)-5-phenyl-1,3-dioxane
CID 144692145
5-(4-butylphenyl)-2-phenyl-1,3-dioxane
CID 141451860
4-phenyl-3,5-dioxa-8-thiabicyclo[5.1.0]octane
CID 162369787
(2R,4S)-2-methyl-4-phenyloxolane
CID 101336772
1-methoxy-4-(3-phenylcyclobutyl)benzene
CID 125465439
S-(2-phenyl-1,3-dioxan-5-yl) ethanethioate
CID 10752419
2-(4-methoxyphenyl)-1,3-dioxan-5-ol
CID 13478629
2-phenyl-1,3-dioxane-5-carbonyl chloride
CID 18682418
(2-phenyl-1,3-dioxan-5-yl) (2S)-2-aminopropanoate
CID 102258181
2-phenyl-5-prop-2-ynoxy-1,3-dioxane
CID 134275643
2-phenyl-5-[6-[(2-phenyl-1,3-dioxan-5-yl)oxy]hexoxy]-1,3-dioxane
CID 59848177

Frequently Asked Questions

What is the IUPAC name of [4-(5-phenyl-1,3-dioxan-2-yl)phenyl] methanesulfinate?
The IUPAC name of [4-(5-phenyl-1,3-dioxan-2-yl)phenyl] methanesulfinate (CID 90785635) is [4-(5-phenyl-1,3-dioxan-2-yl)phenyl] methanesulfinate.
What is the SMILES notation for [4-(5-phenyl-1,3-dioxan-2-yl)phenyl] methanesulfinate?
The canonical SMILES for [4-(5-phenyl-1,3-dioxan-2-yl)phenyl] methanesulfinate is CS(=O)Oc1ccc(C2OCC(c3ccccc3)CO2)cc1.
What is the InChIKey of [4-(5-phenyl-1,3-dioxan-2-yl)phenyl] methanesulfinate?
The InChIKey is FCJKKZCBQQOVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-22(18)21-16-9-7-14(8-10-16)17-19-11-15(12-20-17)13-5-3-2-4-6-13/h2-10,15,17H,11-12H2,1H3.
What are the key properties of [4-(5-phenyl-1,3-dioxan-2-yl)phenyl] methanesulfinate?
[4-(5-phenyl-1,3-dioxan-2-yl)phenyl] methanesulfinate has a molecular weight of 318.39 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-phenyl-1,3-dioxan-2-yl)phenyl] methanesulfinate is sourced from PubChem (CID 90785635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).