6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-7-(4-methylphenyl)sulfinyl-1,3,5-trioxocane

C19H28O6S — CID 143204373

IUPAC6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-7-(4-methylphenyl)sulfinyl-1,3,5-trioxocane
SMILESCc1ccc(S(=O)C2COC(C)(C)OCOC2C2COC(C)(C)O2)cc1
InChIInChI=1S/C19H28O6S/c1-13-6-8-14(9-7-13)26(20)16-11-23-18(2,3)24-12-21-17(16)15-10-22-19(4,5)25-15/h6-9,15-17H,10-12H2,1-5H3
InChIKeyIGJSDJPNCTZMOT-UHFFFAOYSA-N
MW384.49 g/mol
LogP2.75
Rot. Bonds3

About 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-7-(4-methylphenyl)sulfinyl-1,3,5-trioxocane

6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-7-(4-methylphenyl)sulfinyl-1,3,5-trioxocane (PubChem CID 143204373) has the molecular formula C19H28O6S and a molecular weight of 384.49 g/mol. Its IUPAC name is 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-7-(4-methylphenyl)sulfinyl-1,3,5-trioxocane.

Molecular Properties

Compound Name6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-7-(4-methylphenyl)sulfinyl-1,3,5-trioxocane
PubChem CID143204373
Molecular FormulaC19H28O6S
Molecular Weight384.49 g/mol
Exact Mass384.16
IUPAC Name6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-7-(4-methylphenyl)sulfinyl-1,3,5-trioxocane
SMILESCc1ccc(S(=O)C2COC(C)(C)OCOC2C2COC(C)(C)O2)cc1
InChIInChI=1S/C19H28O6S/c1-13-6-8-14(9-7-13)26(20)16-11-23-18(2,3)24-12-21-17(16)15-10-22-19(4,5)25-15/h6-9,15-17H,10-12H2,1-5H3
InChIKeyIGJSDJPNCTZMOT-UHFFFAOYSA-N
XLogP2.75
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-7-(4-methylphenyl)sulfinyl-1,3,5-trioxocane?
The IUPAC name of 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-7-(4-methylphenyl)sulfinyl-1,3,5-trioxocane (CID 143204373) is 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-7-(4-methylphenyl)sulfinyl-1,3,5-trioxocane.
What is the SMILES notation for 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-7-(4-methylphenyl)sulfinyl-1,3,5-trioxocane?
The canonical SMILES for 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-7-(4-methylphenyl)sulfinyl-1,3,5-trioxocane is Cc1ccc(S(=O)C2COC(C)(C)OCOC2C2COC(C)(C)O2)cc1.
What is the InChIKey of 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-7-(4-methylphenyl)sulfinyl-1,3,5-trioxocane?
The InChIKey is IGJSDJPNCTZMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O6S/c1-13-6-8-14(9-7-13)26(20)16-11-23-18(2,3)24-12-21-17(16)15-10-22-19(4,5)25-15/h6-9,15-17H,10-12H2,1-5H3.
What are the key properties of 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-7-(4-methylphenyl)sulfinyl-1,3,5-trioxocane?
6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-7-(4-methylphenyl)sulfinyl-1,3,5-trioxocane has a molecular weight of 384.49 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-7-(4-methylphenyl)sulfinyl-1,3,5-trioxocane is sourced from PubChem (CID 143204373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).