2-(chloromethyl)-2-phenyl-1,3-dioxolane;methyl methanesulfonate

C12H17ClO5S — CID 143933642

IUPAC2-(chloromethyl)-2-phenyl-1,3-dioxolane;methyl methanesulfonate
SMILESCOS(C)(=O)=O.ClCC1(c2ccccc2)OCCO1
InChIInChI=1S/C10H11ClO2.C2H6O3S/c11-8-10(12-6-7-13-10)9-4-2-1-3-5-9;1-5-6(2,3)4/h1-5H,6-8H2;1-2H3
InChIKeyFRMZTMBFVDSQHH-UHFFFAOYSA-N
MW308.78 g/mol
LogP1.72
Rot. Bonds3

About 2-(chloromethyl)-2-phenyl-1,3-dioxolane;methyl methanesulfonate

2-(chloromethyl)-2-phenyl-1,3-dioxolane;methyl methanesulfonate (PubChem CID 143933642) has the molecular formula C12H17ClO5S and a molecular weight of 308.78 g/mol. Its IUPAC name is 2-(chloromethyl)-2-phenyl-1,3-dioxolane;methyl methanesulfonate.

Molecular Properties

Compound Name2-(chloromethyl)-2-phenyl-1,3-dioxolane;methyl methanesulfonate
PubChem CID143933642
Molecular FormulaC12H17ClO5S
Molecular Weight308.78 g/mol
Exact Mass308.05
IUPAC Name2-(chloromethyl)-2-phenyl-1,3-dioxolane;methyl methanesulfonate
SMILESCOS(C)(=O)=O.ClCC1(c2ccccc2)OCCO1
InChIInChI=1S/C10H11ClO2.C2H6O3S/c11-8-10(12-6-7-13-10)9-4-2-1-3-5-9;1-5-6(2,3)4/h1-5H,6-8H2;1-2H3
InChIKeyFRMZTMBFVDSQHH-UHFFFAOYSA-N
XLogP1.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.78
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-2-phenyl-1,3-dioxolane;methyl methanesulfonate?
The IUPAC name of 2-(chloromethyl)-2-phenyl-1,3-dioxolane;methyl methanesulfonate (CID 143933642) is 2-(chloromethyl)-2-phenyl-1,3-dioxolane;methyl methanesulfonate.
What is the SMILES notation for 2-(chloromethyl)-2-phenyl-1,3-dioxolane;methyl methanesulfonate?
The canonical SMILES for 2-(chloromethyl)-2-phenyl-1,3-dioxolane;methyl methanesulfonate is COS(C)(=O)=O.ClCC1(c2ccccc2)OCCO1.
What is the InChIKey of 2-(chloromethyl)-2-phenyl-1,3-dioxolane;methyl methanesulfonate?
The InChIKey is FRMZTMBFVDSQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2.C2H6O3S/c11-8-10(12-6-7-13-10)9-4-2-1-3-5-9;1-5-6(2,3)4/h1-5H,6-8H2;1-2H3.
What are the key properties of 2-(chloromethyl)-2-phenyl-1,3-dioxolane;methyl methanesulfonate?
2-(chloromethyl)-2-phenyl-1,3-dioxolane;methyl methanesulfonate has a molecular weight of 308.78 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-2-phenyl-1,3-dioxolane;methyl methanesulfonate is sourced from PubChem (CID 143933642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).