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

C10H14O5S — CID 56666251

IUPAC1-(3-methylsulfonylphenyl)propane-1,2,3-triol
SMILESCS(=O)(=O)c1cccc(C(O)C(O)CO)c1
InChIInChI=1S/C10H14O5S/c1-16(14,15)8-4-2-3-7(5-8)10(13)9(12)6-11/h2-5,9-13H,6H2,1H3
InChIKeyXDUPESYHESNZJU-UHFFFAOYSA-N
MW246.28 g/mol
LogP-0.52
Rot. Bonds4

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

1-(3-methylsulfonylphenyl)propane-1,2,3-triol (PubChem CID 56666251) has the molecular formula C10H14O5S and a molecular weight of 246.28 g/mol. Its IUPAC name is 1-(3-methylsulfonylphenyl)propane-1,2,3-triol.

Molecular Properties

Compound Name1-(3-methylsulfonylphenyl)propane-1,2,3-triol
PubChem CID56666251
Molecular FormulaC10H14O5S
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Name1-(3-methylsulfonylphenyl)propane-1,2,3-triol
SMILESCS(=O)(=O)c1cccc(C(O)C(O)CO)c1
InChIInChI=1S/C10H14O5S/c1-16(14,15)8-4-2-3-7(5-8)10(13)9(12)6-11/h2-5,9-13H,6H2,1H3
InChIKeyXDUPESYHESNZJU-UHFFFAOYSA-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 1-(3-methylsulfonylphenyl)propane-1,2,3-triol?
The IUPAC name of 1-(3-methylsulfonylphenyl)propane-1,2,3-triol (CID 56666251) is 1-(3-methylsulfonylphenyl)propane-1,2,3-triol.
What is the SMILES notation for 1-(3-methylsulfonylphenyl)propane-1,2,3-triol?
The canonical SMILES for 1-(3-methylsulfonylphenyl)propane-1,2,3-triol is CS(=O)(=O)c1cccc(C(O)C(O)CO)c1.
What is the InChIKey of 1-(3-methylsulfonylphenyl)propane-1,2,3-triol?
The InChIKey is XDUPESYHESNZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5S/c1-16(14,15)8-4-2-3-7(5-8)10(13)9(12)6-11/h2-5,9-13H,6H2,1H3.
What are the key properties of 1-(3-methylsulfonylphenyl)propane-1,2,3-triol?
1-(3-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 1-(3-methylsulfonylphenyl)propane-1,2,3-triol is sourced from PubChem (CID 56666251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).