(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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Related Compounds

{(7S)-7-ethyl-9-isopropoxy-7-methyl-8-[4-(methylsulfonyl)phenyl]-1,4,6-trioxaspiro[4.4]non-8-en-2-yl}methanol
CID 11661549
(1R)-1-(4-methanesulfonylphenyl)ethan-1-ol
CID 25324440
(4-Methanesulfonylphenyl)methanol
CID 3801026
5-Hydroxymethyl-2,3-bis-(4-methanesulfonylphenyl)tetrahydrofuran-3-ol
CID 44424016
(1R,2S)-1-(4-methylsulfonylphenyl)propane-1,2,3-triol
CID 56659315
(1R,2R)-1-(4-methylsulfonylphenyl)propane-1,2,3-triol
CID 56669659
1,2-Ethanediol, 1-phenyl-, 2-(4-methylbenzenesulfonate), (1R)-
CID 1726483
(2R)-3-(Benzyloxy)-2-hydroxypropyl 4-methylbenzene-1-sulfonate
CID 13644871
2-(4-Methanesulfonylphenyl)oxirane
CID 16792009
(1R)-3-(benzenesulfonyl)-1-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-1-ol
CID 44264640
1-methylsulfonyl-4-[(1R,2S)-1,2,3-trimethoxypropyl]benzene
CID 56659316
(1R,2S)-1-(2-methylsulfonylphenyl)propane-1,2,3-triol
CID 56662779

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).