2-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolane

C12H16O4S — CID 12538998

IUPAC2-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolane
SMILESCc1ccc(S(=O)(=O)CCC2OCCO2)cc1
InChIInChI=1S/C12H16O4S/c1-10-2-4-11(5-3-10)17(13,14)9-6-12-15-7-8-16-12/h2-5,12H,6-9H2,1H3
InChIKeyQCMPHZDBSUAAON-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.53
Rot. Bonds4

About 2-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolane

2-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolane (PubChem CID 12538998) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolane
PubChem CID12538998
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name2-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolane
SMILESCc1ccc(S(=O)(=O)CCC2OCCO2)cc1
InChIInChI=1S/C12H16O4S/c1-10-2-4-11(5-3-10)17(13,14)9-6-12-15-7-8-16-12/h2-5,12H,6-9H2,1H3
InChIKeyQCMPHZDBSUAAON-UHFFFAOYSA-N
XLogP1.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolane?
The IUPAC name of 2-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolane (CID 12538998) is 2-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolane.
What is the SMILES notation for 2-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolane?
The canonical SMILES for 2-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolane is Cc1ccc(S(=O)(=O)CCC2OCCO2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolane?
The InChIKey is QCMPHZDBSUAAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-10-2-4-11(5-3-10)17(13,14)9-6-12-15-7-8-16-12/h2-5,12H,6-9H2,1H3.
What are the key properties of 2-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolane?
2-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolane has a molecular weight of 256.32 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolane is sourced from PubChem (CID 12538998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).