1-(4-methylphenyl)sulfonylpropane-1,2,3-triol

C10H14O5S — CID 20535709

IUPAC1-(4-methylphenyl)sulfonylpropane-1,2,3-triol
SMILESCc1ccc(S(=O)(=O)C(O)C(O)CO)cc1
InChIInChI=1S/C10H14O5S/c1-7-2-4-8(5-3-7)16(14,15)10(13)9(12)6-11/h2-5,9-13H,6H2,1H3
InChIKeyNRALXSXRXXJAFJ-UHFFFAOYSA-N
MW246.28 g/mol
LogP-0.56
Rot. Bonds4

About 1-(4-methylphenyl)sulfonylpropane-1,2,3-triol

1-(4-methylphenyl)sulfonylpropane-1,2,3-triol (PubChem CID 20535709) has the molecular formula C10H14O5S and a molecular weight of 246.28 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonylpropane-1,2,3-triol.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonylpropane-1,2,3-triol
PubChem CID20535709
Molecular FormulaC10H14O5S
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Name1-(4-methylphenyl)sulfonylpropane-1,2,3-triol
SMILESCc1ccc(S(=O)(=O)C(O)C(O)CO)cc1
InChIInChI=1S/C10H14O5S/c1-7-2-4-8(5-3-7)16(14,15)10(13)9(12)6-11/h2-5,9-13H,6H2,1H3
InChIKeyNRALXSXRXXJAFJ-UHFFFAOYSA-N
XLogP-0.56
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 ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonylpropane-1,2,3-triol?
The IUPAC name of 1-(4-methylphenyl)sulfonylpropane-1,2,3-triol (CID 20535709) is 1-(4-methylphenyl)sulfonylpropane-1,2,3-triol.
What is the SMILES notation for 1-(4-methylphenyl)sulfonylpropane-1,2,3-triol?
The canonical SMILES for 1-(4-methylphenyl)sulfonylpropane-1,2,3-triol is Cc1ccc(S(=O)(=O)C(O)C(O)CO)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonylpropane-1,2,3-triol?
The InChIKey is NRALXSXRXXJAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5S/c1-7-2-4-8(5-3-7)16(14,15)10(13)9(12)6-11/h2-5,9-13H,6H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonylpropane-1,2,3-triol?
1-(4-methylphenyl)sulfonylpropane-1,2,3-triol has a molecular weight of 246.28 g/mol, XLogP of -0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonylpropane-1,2,3-triol is sourced from PubChem (CID 20535709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).