1-benzylsulfonyl-3-phenoxypropan-2-ol

C16H18O4S — CID 2842759

IUPAC1-benzylsulfonyl-3-phenoxypropan-2-ol
SMILESO=S(=O)(Cc1ccccc1)CC(O)COc1ccccc1
InChIInChI=1S/C16H18O4S/c17-15(11-20-16-9-5-2-6-10-16)13-21(18,19)12-14-7-3-1-4-8-14/h1-10,15,17H,11-13H2
InChIKeyKRNZQCLGXSTEBE-UHFFFAOYSA-N
MW306.38 g/mol
LogP2.04
Rot. Bonds7

About 1-benzylsulfonyl-3-phenoxypropan-2-ol

1-benzylsulfonyl-3-phenoxypropan-2-ol (PubChem CID 2842759) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is 1-benzylsulfonyl-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-benzylsulfonyl-3-phenoxypropan-2-ol
PubChem CID2842759
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Name1-benzylsulfonyl-3-phenoxypropan-2-ol
SMILESO=S(=O)(Cc1ccccc1)CC(O)COc1ccccc1
InChIInChI=1S/C16H18O4S/c17-15(11-20-16-9-5-2-6-10-16)13-21(18,19)12-14-7-3-1-4-8-14/h1-10,15,17H,11-13H2
InChIKeyKRNZQCLGXSTEBE-UHFFFAOYSA-N
XLogP2.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-3-phenoxypropan-2-ol?
The IUPAC name of 1-benzylsulfonyl-3-phenoxypropan-2-ol (CID 2842759) is 1-benzylsulfonyl-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-benzylsulfonyl-3-phenoxypropan-2-ol?
The canonical SMILES for 1-benzylsulfonyl-3-phenoxypropan-2-ol is O=S(=O)(Cc1ccccc1)CC(O)COc1ccccc1.
What is the InChIKey of 1-benzylsulfonyl-3-phenoxypropan-2-ol?
The InChIKey is KRNZQCLGXSTEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S/c17-15(11-20-16-9-5-2-6-10-16)13-21(18,19)12-14-7-3-1-4-8-14/h1-10,15,17H,11-13H2.
What are the key properties of 1-benzylsulfonyl-3-phenoxypropan-2-ol?
1-benzylsulfonyl-3-phenoxypropan-2-ol has a molecular weight of 306.38 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-3-phenoxypropan-2-ol is sourced from PubChem (CID 2842759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).