3-phenylsulfanyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid

C15H20O8S — CID 20832541

IUPAC3-phenylsulfanyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
SMILESO=C(O)C(CSc1ccccc1)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C15H20O8S/c16-6-9-11(17)12(18)13(19)15(22-9)23-10(14(20)21)7-24-8-4-2-1-3-5-8/h1-5,9-13,15-19H,6-7H2,(H,20,21)
InChIKeyRZOWLGIDWJOWFJ-UHFFFAOYSA-N
MW360.38 g/mol
LogP-0.95
Rot. Bonds7

About 3-phenylsulfanyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid

3-phenylsulfanyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid (PubChem CID 20832541) has the molecular formula C15H20O8S and a molecular weight of 360.38 g/mol. Its IUPAC name is 3-phenylsulfanyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-phenylsulfanyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
PubChem CID20832541
Molecular FormulaC15H20O8S
Molecular Weight360.38 g/mol
Exact Mass360.09
IUPAC Name3-phenylsulfanyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
SMILESO=C(O)C(CSc1ccccc1)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C15H20O8S/c16-6-9-11(17)12(18)13(19)15(22-9)23-10(14(20)21)7-24-8-4-2-1-3-5-8/h1-5,9-13,15-19H,6-7H2,(H,20,21)
InChIKeyRZOWLGIDWJOWFJ-UHFFFAOYSA-N
XLogP-0.95
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 5-0.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid?
The IUPAC name of 3-phenylsulfanyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid (CID 20832541) is 3-phenylsulfanyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid.
What is the SMILES notation for 3-phenylsulfanyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid?
The canonical SMILES for 3-phenylsulfanyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid is O=C(O)C(CSc1ccccc1)OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 3-phenylsulfanyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid?
The InChIKey is RZOWLGIDWJOWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O8S/c16-6-9-11(17)12(18)13(19)15(22-9)23-10(14(20)21)7-24-8-4-2-1-3-5-8/h1-5,9-13,15-19H,6-7H2,(H,20,21).
What are the key properties of 3-phenylsulfanyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid?
3-phenylsulfanyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid has a molecular weight of 360.38 g/mol, XLogP of -0.95, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid is sourced from PubChem (CID 20832541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).