5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C19H26O7S — CID 71123618

IUPAC5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCc1ccc(S(=O)(=O)C2C(C3COC(C)(C)O3)OC3OC(C)(C)OC32)cc1
InChIInChI=1S/C19H26O7S/c1-11-6-8-12(9-7-11)27(20,21)16-14(13-10-22-18(2,3)24-13)23-17-15(16)25-19(4,5)26-17/h6-9,13-17H,10H2,1-5H3
InChIKeyHPISNYVOPFKXEF-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.17
Rot. Bonds3

About 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 71123618) has the molecular formula C19H26O7S and a molecular weight of 398.48 g/mol. Its IUPAC name is 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID71123618
Molecular FormulaC19H26O7S
Molecular Weight398.48 g/mol
Exact Mass398.14
IUPAC Name5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCc1ccc(S(=O)(=O)C2C(C3COC(C)(C)O3)OC3OC(C)(C)OC32)cc1
InChIInChI=1S/C19H26O7S/c1-11-6-8-12(9-7-11)27(20,21)16-14(13-10-22-18(2,3)24-13)23-17-15(16)25-19(4,5)26-17/h6-9,13-17H,10H2,1-5H3
InChIKeyHPISNYVOPFKXEF-UHFFFAOYSA-N
XLogP2.17
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 71123618) is 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is Cc1ccc(S(=O)(=O)C2C(C3COC(C)(C)O3)OC3OC(C)(C)OC32)cc1.
What is the InChIKey of 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is HPISNYVOPFKXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O7S/c1-11-6-8-12(9-7-11)27(20,21)16-14(13-10-22-18(2,3)24-13)23-17-15(16)25-19(4,5)26-17/h6-9,13-17H,10H2,1-5H3.
What are the key properties of 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 398.48 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 71123618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).