2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)sulfonylpropan-2-ol

C17H18O6S — CID 134849095

IUPAC2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)sulfonylpropan-2-ol
SMILESCOc1ccc(S(=O)(=O)CC(C)(O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H18O6S/c1-17(18,12-3-8-15-16(9-12)23-11-22-15)10-24(19,20)14-6-4-13(21-2)5-7-14/h3-9,18H,10-11H2,1-2H3
InChIKeyJVEICMJSNIIVHE-UHFFFAOYSA-N
MW350.39 g/mol
LogP2.11
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)sulfonylpropan-2-ol

2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)sulfonylpropan-2-ol (PubChem CID 134849095) has the molecular formula C17H18O6S and a molecular weight of 350.39 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)sulfonylpropan-2-ol.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)sulfonylpropan-2-ol
PubChem CID134849095
Molecular FormulaC17H18O6S
Molecular Weight350.39 g/mol
Exact Mass350.08
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)sulfonylpropan-2-ol
SMILESCOc1ccc(S(=O)(=O)CC(C)(O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H18O6S/c1-17(18,12-3-8-15-16(9-12)23-11-22-15)10-24(19,20)14-6-4-13(21-2)5-7-14/h3-9,18H,10-11H2,1-2H3
InChIKeyJVEICMJSNIIVHE-UHFFFAOYSA-N
XLogP2.11
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(4-methoxyphenyl)ethanesulfonamide
CID 71781926
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethoxybenzenesulfonamide
CID 90497830
1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 95982926
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,5-dimethoxybenzamide
CID 90497723
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-methylbenzenesulfonamide
CID 90497776
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 90497823
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethylbenzenesulfonamide
CID 90497781
N-(1,3-benzodioxol-5-yl)-N-ethyl-4-methoxybenzenesulfonamide
CID 3670395
[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfonylethyl]azanium
CID 9167644
4-amino-2-(1,3-benzodioxol-5-yl)butan-2-ol
CID 82395145
2-(1,3-benzodioxol-5-yl)propan-2-ol
CID 11819632
N-[2-(4-methoxyphenyl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 113091712

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)sulfonylpropan-2-ol?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)sulfonylpropan-2-ol (CID 134849095) is 2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)sulfonylpropan-2-ol.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)sulfonylpropan-2-ol?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)sulfonylpropan-2-ol is COc1ccc(S(=O)(=O)CC(C)(O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)sulfonylpropan-2-ol?
The InChIKey is JVEICMJSNIIVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O6S/c1-17(18,12-3-8-15-16(9-12)23-11-22-15)10-24(19,20)14-6-4-13(21-2)5-7-14/h3-9,18H,10-11H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)sulfonylpropan-2-ol?
2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)sulfonylpropan-2-ol has a molecular weight of 350.39 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)sulfonylpropan-2-ol is sourced from PubChem (CID 134849095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).