[2-[2-[2-(2-hydroxypentan-2-yl)-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate

C21H32O8S — CID 12813216

IUPAC[2-[2-[2-(2-hydroxypentan-2-yl)-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCCCC(C)(O)C1(CCC2(COS(=O)(=O)c3ccc(C)cc3)OCCO2)OCCO1
InChIInChI=1S/C21H32O8S/c1-4-9-19(3,22)21(27-14-15-28-21)11-10-20(25-12-13-26-20)16-29-30(23,24)18-7-5-17(2)6-8-18/h5-8,22H,4,9-16H2,1-3H3
InChIKeyBZNWHVIQQWZNLA-UHFFFAOYSA-N
MW444.55 g/mol
LogP2.52
Rot. Bonds10

About [2-[2-[2-(2-hydroxypentan-2-yl)-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate

[2-[2-[2-(2-hydroxypentan-2-yl)-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 12813216) has the molecular formula C21H32O8S and a molecular weight of 444.55 g/mol. Its IUPAC name is [2-[2-[2-(2-hydroxypentan-2-yl)-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[2-[2-(2-hydroxypentan-2-yl)-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID12813216
Molecular FormulaC21H32O8S
Molecular Weight444.55 g/mol
Exact Mass444.18
IUPAC Name[2-[2-[2-(2-hydroxypentan-2-yl)-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCCCC(C)(O)C1(CCC2(COS(=O)(=O)c3ccc(C)cc3)OCCO2)OCCO1
InChIInChI=1S/C21H32O8S/c1-4-9-19(3,22)21(27-14-15-28-21)11-10-20(25-12-13-26-20)16-29-30(23,24)18-7-5-17(2)6-8-18/h5-8,22H,4,9-16H2,1-3H3
InChIKeyBZNWHVIQQWZNLA-UHFFFAOYSA-N
XLogP2.52
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-(2-hydroxypentan-2-yl)-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [2-[2-[2-(2-hydroxypentan-2-yl)-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 12813216) is [2-[2-[2-(2-hydroxypentan-2-yl)-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[2-[2-(2-hydroxypentan-2-yl)-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [2-[2-[2-(2-hydroxypentan-2-yl)-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate is CCCC(C)(O)C1(CCC2(COS(=O)(=O)c3ccc(C)cc3)OCCO2)OCCO1.
What is the InChIKey of [2-[2-[2-(2-hydroxypentan-2-yl)-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is BZNWHVIQQWZNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O8S/c1-4-9-19(3,22)21(27-14-15-28-21)11-10-20(25-12-13-26-20)16-29-30(23,24)18-7-5-17(2)6-8-18/h5-8,22H,4,9-16H2,1-3H3.
What are the key properties of [2-[2-[2-(2-hydroxypentan-2-yl)-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate?
[2-[2-[2-(2-hydroxypentan-2-yl)-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 444.55 g/mol, XLogP of 2.52, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-(2-hydroxypentan-2-yl)-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 12813216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).