1-benzylsulfonyl-3-ethoxypropan-2-ol

C12H18O4S — CID 44827877

IUPAC1-benzylsulfonyl-3-ethoxypropan-2-ol
SMILESCCOCC(O)CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C12H18O4S/c1-2-16-8-12(13)10-17(14,15)9-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3
InChIKeyGOQXFSYIXQXYJO-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.00
Rot. Bonds7

About 1-benzylsulfonyl-3-ethoxypropan-2-ol

1-benzylsulfonyl-3-ethoxypropan-2-ol (PubChem CID 44827877) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is 1-benzylsulfonyl-3-ethoxypropan-2-ol.

Molecular Properties

Compound Name1-benzylsulfonyl-3-ethoxypropan-2-ol
PubChem CID44827877
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name1-benzylsulfonyl-3-ethoxypropan-2-ol
SMILESCCOCC(O)CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C12H18O4S/c1-2-16-8-12(13)10-17(14,15)9-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3
InChIKeyGOQXFSYIXQXYJO-UHFFFAOYSA-N
XLogP1.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-3-ethoxypropan-2-ol?
The IUPAC name of 1-benzylsulfonyl-3-ethoxypropan-2-ol (CID 44827877) is 1-benzylsulfonyl-3-ethoxypropan-2-ol.
What is the SMILES notation for 1-benzylsulfonyl-3-ethoxypropan-2-ol?
The canonical SMILES for 1-benzylsulfonyl-3-ethoxypropan-2-ol is CCOCC(O)CS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 1-benzylsulfonyl-3-ethoxypropan-2-ol?
The InChIKey is GOQXFSYIXQXYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-2-16-8-12(13)10-17(14,15)9-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3.
What are the key properties of 1-benzylsulfonyl-3-ethoxypropan-2-ol?
1-benzylsulfonyl-3-ethoxypropan-2-ol has a molecular weight of 258.34 g/mol, XLogP of 1.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-3-ethoxypropan-2-ol is sourced from PubChem (CID 44827877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).