(1R,2R)-1-(4-methylsulfonylphenyl)propane-1,2,3-triol

C10H14O5S — CID 56669659

IUPAC(1R,2R)-1-(4-methylsulfonylphenyl)propane-1,2,3-triol
SMILESCS(=O)(=O)c1ccc([C@@H](O)[C@H](O)CO)cc1
InChIInChI=1S/C10H14O5S/c1-16(14,15)8-4-2-7(3-5-8)10(13)9(12)6-11/h2-5,9-13H,6H2,1H3/t9-,10-/m1/s1
InChIKeyHVXLXQOZGAPITO-NXEZZACHSA-N
MW246.28 g/mol
LogP-0.52
Rot. Bonds4

About (1R,2R)-1-(4-methylsulfonylphenyl)propane-1,2,3-triol

(1R,2R)-1-(4-methylsulfonylphenyl)propane-1,2,3-triol (PubChem CID 56669659) has the molecular formula C10H14O5S and a molecular weight of 246.28 g/mol. Its IUPAC name is (1R,2R)-1-(4-methylsulfonylphenyl)propane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2R)-1-(4-methylsulfonylphenyl)propane-1,2,3-triol
PubChem CID56669659
Molecular FormulaC10H14O5S
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Name(1R,2R)-1-(4-methylsulfonylphenyl)propane-1,2,3-triol
SMILESCS(=O)(=O)c1ccc([C@@H](O)[C@H](O)CO)cc1
InChIInChI=1S/C10H14O5S/c1-16(14,15)8-4-2-7(3-5-8)10(13)9(12)6-11/h2-5,9-13H,6H2,1H3/t9-,10-/m1/s1
InChIKeyHVXLXQOZGAPITO-NXEZZACHSA-N
XLogP-0.52
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-(4-methylsulfonylphenyl)propane-1,2,3-triol?
The IUPAC name of (1R,2R)-1-(4-methylsulfonylphenyl)propane-1,2,3-triol (CID 56669659) is (1R,2R)-1-(4-methylsulfonylphenyl)propane-1,2,3-triol.
What is the SMILES notation for (1R,2R)-1-(4-methylsulfonylphenyl)propane-1,2,3-triol?
The canonical SMILES for (1R,2R)-1-(4-methylsulfonylphenyl)propane-1,2,3-triol is CS(=O)(=O)c1ccc([C@@H](O)[C@H](O)CO)cc1.
What is the InChIKey of (1R,2R)-1-(4-methylsulfonylphenyl)propane-1,2,3-triol?
The InChIKey is HVXLXQOZGAPITO-NXEZZACHSA-N. The full InChI is InChI=1S/C10H14O5S/c1-16(14,15)8-4-2-7(3-5-8)10(13)9(12)6-11/h2-5,9-13H,6H2,1H3/t9-,10-/m1/s1.
What are the key properties of (1R,2R)-1-(4-methylsulfonylphenyl)propane-1,2,3-triol?
(1R,2R)-1-(4-methylsulfonylphenyl)propane-1,2,3-triol has a molecular weight of 246.28 g/mol, XLogP of -0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-(4-methylsulfonylphenyl)propane-1,2,3-triol is sourced from PubChem (CID 56669659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).