(4R)-4-[2-(benzenesulfonyl)ethyl]-5-methyl-1,3-dioxolan-2-one

C12H14O5S — CID 138968945

IUPAC(4R)-4-[2-(benzenesulfonyl)ethyl]-5-methyl-1,3-dioxolan-2-one
SMILESCC1OC(=O)O[C@@H]1CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14O5S/c1-9-11(17-12(13)16-9)7-8-18(14,15)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9?,11-/m1/s1
InChIKeyWDWJOQUFGWFPBD-HCCKASOXSA-N
MW270.31 g/mol
LogP1.77
Rot. Bonds4

About (4R)-4-[2-(benzenesulfonyl)ethyl]-5-methyl-1,3-dioxolan-2-one

(4R)-4-[2-(benzenesulfonyl)ethyl]-5-methyl-1,3-dioxolan-2-one (PubChem CID 138968945) has the molecular formula C12H14O5S and a molecular weight of 270.31 g/mol. Its IUPAC name is (4R)-4-[2-(benzenesulfonyl)ethyl]-5-methyl-1,3-dioxolan-2-one.

Molecular Properties

Compound Name(4R)-4-[2-(benzenesulfonyl)ethyl]-5-methyl-1,3-dioxolan-2-one
PubChem CID138968945
Molecular FormulaC12H14O5S
Molecular Weight270.31 g/mol
Exact Mass270.06
IUPAC Name(4R)-4-[2-(benzenesulfonyl)ethyl]-5-methyl-1,3-dioxolan-2-one
SMILESCC1OC(=O)O[C@@H]1CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14O5S/c1-9-11(17-12(13)16-9)7-8-18(14,15)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9?,11-/m1/s1
InChIKeyWDWJOQUFGWFPBD-HCCKASOXSA-N
XLogP1.77
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2R,4R,5R,7S,8S,10R,11S)-6,14-bis[2-(benzenesulfonyl)ethyl]-3,9-dioxahexacyclo[9.2.1.02,4.05,13.07,12.08,10]tetradecane
CID 98557348
(1S,2S,4R,5R,7S,8S,10S,11R)-6,14-bis[2-(benzenesulfonyl)ethyl]-3,9-dioxahexacyclo[9.2.1.02,4.05,13.07,12.08,10]tetradecane
CID 124921963
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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-(benzenesulfonyl)ethyl]-5-methyl-1,3-dioxolan-2-one?
The IUPAC name of (4R)-4-[2-(benzenesulfonyl)ethyl]-5-methyl-1,3-dioxolan-2-one (CID 138968945) is (4R)-4-[2-(benzenesulfonyl)ethyl]-5-methyl-1,3-dioxolan-2-one.
What is the SMILES notation for (4R)-4-[2-(benzenesulfonyl)ethyl]-5-methyl-1,3-dioxolan-2-one?
The canonical SMILES for (4R)-4-[2-(benzenesulfonyl)ethyl]-5-methyl-1,3-dioxolan-2-one is CC1OC(=O)O[C@@H]1CCS(=O)(=O)c1ccccc1.
What is the InChIKey of (4R)-4-[2-(benzenesulfonyl)ethyl]-5-methyl-1,3-dioxolan-2-one?
The InChIKey is WDWJOQUFGWFPBD-HCCKASOXSA-N. The full InChI is InChI=1S/C12H14O5S/c1-9-11(17-12(13)16-9)7-8-18(14,15)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9?,11-/m1/s1.
What are the key properties of (4R)-4-[2-(benzenesulfonyl)ethyl]-5-methyl-1,3-dioxolan-2-one?
(4R)-4-[2-(benzenesulfonyl)ethyl]-5-methyl-1,3-dioxolan-2-one has a molecular weight of 270.31 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[2-(benzenesulfonyl)ethyl]-5-methyl-1,3-dioxolan-2-one is sourced from PubChem (CID 138968945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).