4-(chloromethyl)-2-methyl-2-(4-methylsulfonylphenyl)-1,3-dioxolane

C12H15ClO4S — CID 82778653

IUPAC4-(chloromethyl)-2-methyl-2-(4-methylsulfonylphenyl)-1,3-dioxolane
SMILESCC1(c2ccc(S(C)(=O)=O)cc2)OCC(CCl)O1
InChIInChI=1S/C12H15ClO4S/c1-12(16-8-10(7-13)17-12)9-3-5-11(6-4-9)18(2,14)15/h3-6,10H,7-8H2,1-2H3
InChIKeyNSFULFHFXQJXFU-UHFFFAOYSA-N
MW290.77 g/mol
LogP1.92
Rot. Bonds3

About 4-(chloromethyl)-2-methyl-2-(4-methylsulfonylphenyl)-1,3-dioxolane

4-(chloromethyl)-2-methyl-2-(4-methylsulfonylphenyl)-1,3-dioxolane (PubChem CID 82778653) has the molecular formula C12H15ClO4S and a molecular weight of 290.77 g/mol. Its IUPAC name is 4-(chloromethyl)-2-methyl-2-(4-methylsulfonylphenyl)-1,3-dioxolane.

Molecular Properties

Compound Name4-(chloromethyl)-2-methyl-2-(4-methylsulfonylphenyl)-1,3-dioxolane
PubChem CID82778653
Molecular FormulaC12H15ClO4S
Molecular Weight290.77 g/mol
Exact Mass290.04
IUPAC Name4-(chloromethyl)-2-methyl-2-(4-methylsulfonylphenyl)-1,3-dioxolane
SMILESCC1(c2ccc(S(C)(=O)=O)cc2)OCC(CCl)O1
InChIInChI=1S/C12H15ClO4S/c1-12(16-8-10(7-13)17-12)9-3-5-11(6-4-9)18(2,14)15/h3-6,10H,7-8H2,1-2H3
InChIKeyNSFULFHFXQJXFU-UHFFFAOYSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-methyl-2-(4-methylsulfonylphenyl)-1,3-dioxolane?
The IUPAC name of 4-(chloromethyl)-2-methyl-2-(4-methylsulfonylphenyl)-1,3-dioxolane (CID 82778653) is 4-(chloromethyl)-2-methyl-2-(4-methylsulfonylphenyl)-1,3-dioxolane.
What is the SMILES notation for 4-(chloromethyl)-2-methyl-2-(4-methylsulfonylphenyl)-1,3-dioxolane?
The canonical SMILES for 4-(chloromethyl)-2-methyl-2-(4-methylsulfonylphenyl)-1,3-dioxolane is CC1(c2ccc(S(C)(=O)=O)cc2)OCC(CCl)O1.
What is the InChIKey of 4-(chloromethyl)-2-methyl-2-(4-methylsulfonylphenyl)-1,3-dioxolane?
The InChIKey is NSFULFHFXQJXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4S/c1-12(16-8-10(7-13)17-12)9-3-5-11(6-4-9)18(2,14)15/h3-6,10H,7-8H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-methyl-2-(4-methylsulfonylphenyl)-1,3-dioxolane?
4-(chloromethyl)-2-methyl-2-(4-methylsulfonylphenyl)-1,3-dioxolane has a molecular weight of 290.77 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-methyl-2-(4-methylsulfonylphenyl)-1,3-dioxolane is sourced from PubChem (CID 82778653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).