(2S,3R)-3-methoxy-3-(4-methylsulfonylphenyl)propane-1,2-diol

C11H16O5S — CID 56676499

IUPAC(2S,3R)-3-methoxy-3-(4-methylsulfonylphenyl)propane-1,2-diol
SMILESCO[C@H](c1ccc(S(C)(=O)=O)cc1)[C@@H](O)CO
InChIInChI=1S/C11H16O5S/c1-16-11(10(13)7-12)8-3-5-9(6-4-8)17(2,14)15/h3-6,10-13H,7H2,1-2H3/t10-,11+/m0/s1
InChIKeyYVQLPXZFLTVEDH-WDEREUQCSA-N
MW260.31 g/mol
LogP0.13
Rot. Bonds5

About (2S,3R)-3-methoxy-3-(4-methylsulfonylphenyl)propane-1,2-diol

(2S,3R)-3-methoxy-3-(4-methylsulfonylphenyl)propane-1,2-diol (PubChem CID 56676499) has the molecular formula C11H16O5S and a molecular weight of 260.31 g/mol. Its IUPAC name is (2S,3R)-3-methoxy-3-(4-methylsulfonylphenyl)propane-1,2-diol.

Molecular Properties

Compound Name(2S,3R)-3-methoxy-3-(4-methylsulfonylphenyl)propane-1,2-diol
PubChem CID56676499
Molecular FormulaC11H16O5S
Molecular Weight260.31 g/mol
Exact Mass260.07
IUPAC Name(2S,3R)-3-methoxy-3-(4-methylsulfonylphenyl)propane-1,2-diol
SMILESCO[C@H](c1ccc(S(C)(=O)=O)cc1)[C@@H](O)CO
InChIInChI=1S/C11H16O5S/c1-16-11(10(13)7-12)8-3-5-9(6-4-8)17(2,14)15/h3-6,10-13H,7H2,1-2H3/t10-,11+/m0/s1
InChIKeyYVQLPXZFLTVEDH-WDEREUQCSA-N
XLogP0.13
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-methoxy-3-(4-methylsulfonylphenyl)propane-1,2-diol?
The IUPAC name of (2S,3R)-3-methoxy-3-(4-methylsulfonylphenyl)propane-1,2-diol (CID 56676499) is (2S,3R)-3-methoxy-3-(4-methylsulfonylphenyl)propane-1,2-diol.
What is the SMILES notation for (2S,3R)-3-methoxy-3-(4-methylsulfonylphenyl)propane-1,2-diol?
The canonical SMILES for (2S,3R)-3-methoxy-3-(4-methylsulfonylphenyl)propane-1,2-diol is CO[C@H](c1ccc(S(C)(=O)=O)cc1)[C@@H](O)CO.
What is the InChIKey of (2S,3R)-3-methoxy-3-(4-methylsulfonylphenyl)propane-1,2-diol?
The InChIKey is YVQLPXZFLTVEDH-WDEREUQCSA-N. The full InChI is InChI=1S/C11H16O5S/c1-16-11(10(13)7-12)8-3-5-9(6-4-8)17(2,14)15/h3-6,10-13H,7H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of (2S,3R)-3-methoxy-3-(4-methylsulfonylphenyl)propane-1,2-diol?
(2S,3R)-3-methoxy-3-(4-methylsulfonylphenyl)propane-1,2-diol has a molecular weight of 260.31 g/mol, XLogP of 0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-methoxy-3-(4-methylsulfonylphenyl)propane-1,2-diol is sourced from PubChem (CID 56676499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).