2-(2-methyl-1,3-dioxolan-2-yl)ethyl 4-methylbenzenesulfinate

C13H18O4S — CID 143119381

IUPAC2-(2-methyl-1,3-dioxolan-2-yl)ethyl 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)OCCC2(C)OCCO2)cc1
InChIInChI=1S/C13H18O4S/c1-11-3-5-12(6-4-11)18(14)17-8-7-13(2)15-9-10-16-13/h3-6H,7-10H2,1-2H3
InChIKeyWREKBHDLXLHBGR-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.19
Rot. Bonds5

About 2-(2-methyl-1,3-dioxolan-2-yl)ethyl 4-methylbenzenesulfinate

2-(2-methyl-1,3-dioxolan-2-yl)ethyl 4-methylbenzenesulfinate (PubChem CID 143119381) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-(2-methyl-1,3-dioxolan-2-yl)ethyl 4-methylbenzenesulfinate.

Molecular Properties

Compound Name2-(2-methyl-1,3-dioxolan-2-yl)ethyl 4-methylbenzenesulfinate
PubChem CID143119381
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name2-(2-methyl-1,3-dioxolan-2-yl)ethyl 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)OCCC2(C)OCCO2)cc1
InChIInChI=1S/C13H18O4S/c1-11-3-5-12(6-4-11)18(14)17-8-7-13(2)15-9-10-16-13/h3-6H,7-10H2,1-2H3
InChIKeyWREKBHDLXLHBGR-UHFFFAOYSA-N
XLogP2.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxyethyl 4-methylbenzenesulfinate
CID 122485647
(NE)-4-methyl-N-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]benzenesulfinamide
CID 177459495
(NE,S)-4-methyl-N-[5-(2-methyl-1,3-dioxolan-2-yl)pentylidene]benzenesulfinamide
CID 11415634
3-trimethylsilylprop-2-ynyl (S)-4-methylbenzenesulfinate
CID 166449564
2-methyl-2-[2-(2,4,6-trimethylphenoxy)ethyl]-1,3-dioxolane
CID 82087459
but-2-ynyl 4-methylbenzenesulfinate
CID 131844431
(2R)-2-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolane
CID 11264913
[(E,3R,4R)-3,7-dimethyl-10-(2-methyl-1,3-dioxolan-2-yl)-3-[(S)-(4-methylphenyl)sulfinyl]dec-7-en-4-yl] acetate
CID 11026748
(2R)-2-[2-[(2R)-3,3-dimethyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]ethyl]-3,3-dimethyl-2-(4-methylphenyl)sulfinyloxirane
CID 101182808
4-methyl-N-[2-(2-methyl-1,3-dioxan-2-yl)ethyl]benzamide
CID 110369745
[2-(4-methylanilino)-2-oxoethyl] (R)-4-methylbenzenesulfinate
CID 11860423
[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfinate
CID 134935942

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-dioxolan-2-yl)ethyl 4-methylbenzenesulfinate?
The IUPAC name of 2-(2-methyl-1,3-dioxolan-2-yl)ethyl 4-methylbenzenesulfinate (CID 143119381) is 2-(2-methyl-1,3-dioxolan-2-yl)ethyl 4-methylbenzenesulfinate.
What is the SMILES notation for 2-(2-methyl-1,3-dioxolan-2-yl)ethyl 4-methylbenzenesulfinate?
The canonical SMILES for 2-(2-methyl-1,3-dioxolan-2-yl)ethyl 4-methylbenzenesulfinate is Cc1ccc(S(=O)OCCC2(C)OCCO2)cc1.
What is the InChIKey of 2-(2-methyl-1,3-dioxolan-2-yl)ethyl 4-methylbenzenesulfinate?
The InChIKey is WREKBHDLXLHBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-11-3-5-12(6-4-11)18(14)17-8-7-13(2)15-9-10-16-13/h3-6H,7-10H2,1-2H3.
What are the key properties of 2-(2-methyl-1,3-dioxolan-2-yl)ethyl 4-methylbenzenesulfinate?
2-(2-methyl-1,3-dioxolan-2-yl)ethyl 4-methylbenzenesulfinate has a molecular weight of 270.35 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-dioxolan-2-yl)ethyl 4-methylbenzenesulfinate is sourced from PubChem (CID 143119381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).