(2,2-dimethyl-1,3-dioxolan-4-yl)methyl methanesulfonate

C7H14O5S — CID 15570840

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl methanesulfonate
SMILESCC1(C)OCC(COS(C)(=O)=O)O1
InChIInChI=1S/C7H14O5S/c1-7(2)10-4-6(12-7)5-11-13(3,8)9/h6H,4-5H2,1-3H3
InChIKeyYGNUPHMVMXPKGU-UHFFFAOYSA-N
MW210.25 g/mol
LogP0.11
Rot. Bonds3

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl methanesulfonate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl methanesulfonate (PubChem CID 15570840) has the molecular formula C7H14O5S and a molecular weight of 210.25 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl methanesulfonate
PubChem CID15570840
Molecular FormulaC7H14O5S
Molecular Weight210.25 g/mol
Exact Mass210.06
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl methanesulfonate
SMILESCC1(C)OCC(COS(C)(=O)=O)O1
InChIInChI=1S/C7H14O5S/c1-7(2)10-4-6(12-7)5-11-13(3,8)9/h6H,4-5H2,1-3H3
InChIKeyYGNUPHMVMXPKGU-UHFFFAOYSA-N
XLogP0.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-dimethyl-1,3-dioxolan-4-yl)methyl methanesulfonate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl methanesulfonate (CID 15570840) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl methanesulfonate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl methanesulfonate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl methanesulfonate is CC1(C)OCC(COS(C)(=O)=O)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl methanesulfonate?
The InChIKey is YGNUPHMVMXPKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O5S/c1-7(2)10-4-6(12-7)5-11-13(3,8)9/h6H,4-5H2,1-3H3.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl methanesulfonate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl methanesulfonate has a molecular weight of 210.25 g/mol, XLogP of 0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl methanesulfonate is sourced from PubChem (CID 15570840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).