[2-(1,3-benzodioxol-5-yl)-3-methylsulfonylcyclopropyl]methanol

C12H14O5S — CID 102569426

IUPAC[2-(1,3-benzodioxol-5-yl)-3-methylsulfonylcyclopropyl]methanol
SMILESCS(=O)(=O)C1C(CO)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C12H14O5S/c1-18(14,15)12-8(5-13)11(12)7-2-3-9-10(4-7)17-6-16-9/h2-4,8,11-13H,5-6H2,1H3
InChIKeyVWTSPLBFTNYQJR-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.53
Rot. Bonds3

About [2-(1,3-benzodioxol-5-yl)-3-methylsulfonylcyclopropyl]methanol

[2-(1,3-benzodioxol-5-yl)-3-methylsulfonylcyclopropyl]methanol (PubChem CID 102569426) has the molecular formula C12H14O5S and a molecular weight of 270.31 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-3-methylsulfonylcyclopropyl]methanol.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-3-methylsulfonylcyclopropyl]methanol
PubChem CID102569426
Molecular FormulaC12H14O5S
Molecular Weight270.31 g/mol
Exact Mass270.06
IUPAC Name[2-(1,3-benzodioxol-5-yl)-3-methylsulfonylcyclopropyl]methanol
SMILESCS(=O)(=O)C1C(CO)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C12H14O5S/c1-18(14,15)12-8(5-13)11(12)7-2-3-9-10(4-7)17-6-16-9/h2-4,8,11-13H,5-6H2,1H3
InChIKeyVWTSPLBFTNYQJR-UHFFFAOYSA-N
XLogP0.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropyl]methanamine
CID 102569457
2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropan-1-amine
CID 102569467
(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropane-1-carboxylic acid
CID 124744844
2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropan-1-amine
CID 102569502
(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 124745046
(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid
CID 124745232
[2-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol
CID 102569528
(1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile
CID 124747486
(1S,2S,3R)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 124858235
(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124859100
[1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol
CID 102569530
(7R,8R)-7-(1,3-benzodioxol-5-yl)-3,4-dimethoxy-8-methylbicyclo[4.2.0]oct-3-ene-2,5-dione
CID 5314607

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-3-methylsulfonylcyclopropyl]methanol?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-3-methylsulfonylcyclopropyl]methanol (CID 102569426) is [2-(1,3-benzodioxol-5-yl)-3-methylsulfonylcyclopropyl]methanol.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-3-methylsulfonylcyclopropyl]methanol?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-3-methylsulfonylcyclopropyl]methanol is CS(=O)(=O)C1C(CO)C1c1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-3-methylsulfonylcyclopropyl]methanol?
The InChIKey is VWTSPLBFTNYQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5S/c1-18(14,15)12-8(5-13)11(12)7-2-3-9-10(4-7)17-6-16-9/h2-4,8,11-13H,5-6H2,1H3.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-3-methylsulfonylcyclopropyl]methanol?
[2-(1,3-benzodioxol-5-yl)-3-methylsulfonylcyclopropyl]methanol has a molecular weight of 270.31 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-3-methylsulfonylcyclopropyl]methanol is sourced from PubChem (CID 102569426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).