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

C17H18O5S — CID 134849169

IUPAC2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpropan-2-ol
SMILESCc1ccc(S(=O)(=O)CC(C)(O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H18O5S/c1-12-3-6-14(7-4-12)23(19,20)10-17(2,18)13-5-8-15-16(9-13)22-11-21-15/h3-9,18H,10-11H2,1-2H3
InChIKeyYOLXDBGHTJPCCW-UHFFFAOYSA-N
MW334.39 g/mol
LogP2.41
Rot. Bonds4

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

2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpropan-2-ol (PubChem CID 134849169) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpropan-2-ol.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpropan-2-ol
PubChem CID134849169
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpropan-2-ol
SMILESCc1ccc(S(=O)(=O)CC(C)(O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H18O5S/c1-12-3-6-14(7-4-12)23(19,20)10-17(2,18)13-5-8-15-16(9-13)22-11-21-15/h3-9,18H,10-11H2,1-2H3
InChIKeyYOLXDBGHTJPCCW-UHFFFAOYSA-N
XLogP2.41
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpropan-2-ol?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpropan-2-ol (CID 134849169) is 2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpropan-2-ol.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpropan-2-ol?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpropan-2-ol is Cc1ccc(S(=O)(=O)CC(C)(O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpropan-2-ol?
The InChIKey is YOLXDBGHTJPCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S/c1-12-3-6-14(7-4-12)23(19,20)10-17(2,18)13-5-8-15-16(9-13)22-11-21-15/h3-9,18H,10-11H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpropan-2-ol?
2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpropan-2-ol has a molecular weight of 334.39 g/mol, XLogP of 2.41, 4 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)-1-(4-methylphenyl)sulfonylpropan-2-ol is sourced from PubChem (CID 134849169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).