(1R,2S)-1,3-dimethoxy-1-(4-methylsulfonylphenyl)propan-2-ol

C12H18O5S — CID 56665069

IUPAC(1R,2S)-1,3-dimethoxy-1-(4-methylsulfonylphenyl)propan-2-ol
SMILESCOC[C@H](O)[C@H](OC)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H18O5S/c1-16-8-11(13)12(17-2)9-4-6-10(7-5-9)18(3,14)15/h4-7,11-13H,8H2,1-3H3/t11-,12+/m0/s1
InChIKeyIAJWLNCFEOAOGP-NWDGAFQWSA-N
MW274.34 g/mol
LogP0.78
Rot. Bonds6

About (1R,2S)-1,3-dimethoxy-1-(4-methylsulfonylphenyl)propan-2-ol

(1R,2S)-1,3-dimethoxy-1-(4-methylsulfonylphenyl)propan-2-ol (PubChem CID 56665069) has the molecular formula C12H18O5S and a molecular weight of 274.34 g/mol. Its IUPAC name is (1R,2S)-1,3-dimethoxy-1-(4-methylsulfonylphenyl)propan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1,3-dimethoxy-1-(4-methylsulfonylphenyl)propan-2-ol
PubChem CID56665069
Molecular FormulaC12H18O5S
Molecular Weight274.34 g/mol
Exact Mass274.09
IUPAC Name(1R,2S)-1,3-dimethoxy-1-(4-methylsulfonylphenyl)propan-2-ol
SMILESCOC[C@H](O)[C@H](OC)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H18O5S/c1-16-8-11(13)12(17-2)9-4-6-10(7-5-9)18(3,14)15/h4-7,11-13H,8H2,1-3H3/t11-,12+/m0/s1
InChIKeyIAJWLNCFEOAOGP-NWDGAFQWSA-N
XLogP0.78
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2S)-1,3-dimethoxy-1-(4-methylsulfonylphenyl)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 (1R,2S)-1,3-dimethoxy-1-(4-methylsulfonylphenyl)propan-2-ol?
The IUPAC name of (1R,2S)-1,3-dimethoxy-1-(4-methylsulfonylphenyl)propan-2-ol (CID 56665069) is (1R,2S)-1,3-dimethoxy-1-(4-methylsulfonylphenyl)propan-2-ol.
What is the SMILES notation for (1R,2S)-1,3-dimethoxy-1-(4-methylsulfonylphenyl)propan-2-ol?
The canonical SMILES for (1R,2S)-1,3-dimethoxy-1-(4-methylsulfonylphenyl)propan-2-ol is COC[C@H](O)[C@H](OC)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (1R,2S)-1,3-dimethoxy-1-(4-methylsulfonylphenyl)propan-2-ol?
The InChIKey is IAJWLNCFEOAOGP-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H18O5S/c1-16-8-11(13)12(17-2)9-4-6-10(7-5-9)18(3,14)15/h4-7,11-13H,8H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of (1R,2S)-1,3-dimethoxy-1-(4-methylsulfonylphenyl)propan-2-ol?
(1R,2S)-1,3-dimethoxy-1-(4-methylsulfonylphenyl)propan-2-ol has a molecular weight of 274.34 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1,3-dimethoxy-1-(4-methylsulfonylphenyl)propan-2-ol is sourced from PubChem (CID 56665069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).