[2-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol

C19H20O6S — CID 102569528

IUPAC[2-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol
SMILESCc1ccc(S(=O)(=O)C2C(c3ccc4c(c3)OCO4)C2(CO)CO)cc1
InChIInChI=1S/C19H20O6S/c1-12-2-5-14(6-3-12)26(22,23)18-17(19(18,9-20)10-21)13-4-7-15-16(8-13)25-11-24-15/h2-8,17-18,20-21H,9-11H2,1H3
InChIKeyZMEZNVVWTAWHBP-UHFFFAOYSA-N
MW376.43 g/mol
LogP1.63
Rot. Bonds5

About [2-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol

[2-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol (PubChem CID 102569528) has the molecular formula C19H20O6S and a molecular weight of 376.43 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol
PubChem CID102569528
Molecular FormulaC19H20O6S
Molecular Weight376.43 g/mol
Exact Mass376.10
IUPAC Name[2-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol
SMILESCc1ccc(S(=O)(=O)C2C(c3ccc4c(c3)OCO4)C2(CO)CO)cc1
InChIInChI=1S/C19H20O6S/c1-12-2-5-14(6-3-12)26(22,23)18-17(19(18,9-20)10-21)13-4-7-15-16(8-13)25-11-24-15/h2-8,17-18,20-21H,9-11H2,1H3
InChIKeyZMEZNVVWTAWHBP-UHFFFAOYSA-N
XLogP1.63
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol
CID 102569530
(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 124748221
ethyl 1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 102569519
[(1R,2R,3S)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropyl]methanol
CID 124745800
1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid
CID 102569567
1-(aminomethyl)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
CID 102569487
(1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-1-cyanocyclopropane-1-carboxylic acid
CID 124747866
(1S,2S,3R)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 124858235
(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 124745046
(1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 124675578
(1R,2R,3R)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)cyclopropane-1-carbothioamide
CID 124748770
(1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)cyclopropane-1-carbothioamide
CID 124858266

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol (CID 102569528) is [2-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol is Cc1ccc(S(=O)(=O)C2C(c3ccc4c(c3)OCO4)C2(CO)CO)cc1.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol?
The InChIKey is ZMEZNVVWTAWHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6S/c1-12-2-5-14(6-3-12)26(22,23)18-17(19(18,9-20)10-21)13-4-7-15-16(8-13)25-11-24-15/h2-8,17-18,20-21H,9-11H2,1H3.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol?
[2-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol has a molecular weight of 376.43 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol is sourced from PubChem (CID 102569528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).