1-(benzenesulfonyl)-2-(1,3-benzodioxol-5-yl)propan-2-ol

C16H16O5S — CID 134848927

IUPAC1-(benzenesulfonyl)-2-(1,3-benzodioxol-5-yl)propan-2-ol
SMILESCC(O)(CS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16O5S/c1-16(17,10-22(18,19)13-5-3-2-4-6-13)12-7-8-14-15(9-12)21-11-20-14/h2-9,17H,10-11H2,1H3
InChIKeyQUTHZCAIRRDJMW-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.10
Rot. Bonds4

About 1-(benzenesulfonyl)-2-(1,3-benzodioxol-5-yl)propan-2-ol

1-(benzenesulfonyl)-2-(1,3-benzodioxol-5-yl)propan-2-ol (PubChem CID 134848927) has the molecular formula C16H16O5S and a molecular weight of 320.37 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-(1,3-benzodioxol-5-yl)propan-2-ol.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-(1,3-benzodioxol-5-yl)propan-2-ol
PubChem CID134848927
Molecular FormulaC16H16O5S
Molecular Weight320.37 g/mol
Exact Mass320.07
IUPAC Name1-(benzenesulfonyl)-2-(1,3-benzodioxol-5-yl)propan-2-ol
SMILESCC(O)(CS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16O5S/c1-16(17,10-22(18,19)13-5-3-2-4-6-13)12-7-8-14-15(9-12)21-11-20-14/h2-9,17H,10-11H2,1H3
InChIKeyQUTHZCAIRRDJMW-UHFFFAOYSA-N
XLogP2.10
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-(1,3-benzodioxol-5-yl)propan-2-ol?
The IUPAC name of 1-(benzenesulfonyl)-2-(1,3-benzodioxol-5-yl)propan-2-ol (CID 134848927) is 1-(benzenesulfonyl)-2-(1,3-benzodioxol-5-yl)propan-2-ol.
What is the SMILES notation for 1-(benzenesulfonyl)-2-(1,3-benzodioxol-5-yl)propan-2-ol?
The canonical SMILES for 1-(benzenesulfonyl)-2-(1,3-benzodioxol-5-yl)propan-2-ol is CC(O)(CS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(benzenesulfonyl)-2-(1,3-benzodioxol-5-yl)propan-2-ol?
The InChIKey is QUTHZCAIRRDJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5S/c1-16(17,10-22(18,19)13-5-3-2-4-6-13)12-7-8-14-15(9-12)21-11-20-14/h2-9,17H,10-11H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-2-(1,3-benzodioxol-5-yl)propan-2-ol?
1-(benzenesulfonyl)-2-(1,3-benzodioxol-5-yl)propan-2-ol has a molecular weight of 320.37 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-(1,3-benzodioxol-5-yl)propan-2-ol is sourced from PubChem (CID 134848927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).