(2S,3S,4S,5R)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid

C12H14O6S — CID 54493418

IUPAC(2S,3S,4S,5R)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid
SMILESO=C(O)[C@H]1OC(Sc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H14O6S/c13-7-8(14)10(11(16)17)18-12(9(7)15)19-6-4-2-1-3-5-6/h1-5,7-10,12-15H,(H,16,17)/t7-,8-,9+,10-,12?/m0/s1
InChIKeyXXJOOMMTHULGSD-SDQGTYQYSA-N
MW286.31 g/mol
LogP-0.33
Rot. Bonds3

About (2S,3S,4S,5R)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid (PubChem CID 54493418) has the molecular formula C12H14O6S and a molecular weight of 286.31 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid
PubChem CID54493418
Molecular FormulaC12H14O6S
Molecular Weight286.31 g/mol
Exact Mass286.05
IUPAC Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid
SMILESO=C(O)[C@H]1OC(Sc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H14O6S/c13-7-8(14)10(11(16)17)18-12(9(7)15)19-6-4-2-1-3-5-6/h1-5,7-10,12-15H,(H,16,17)/t7-,8-,9+,10-,12?/m0/s1
InChIKeyXXJOOMMTHULGSD-SDQGTYQYSA-N
XLogP-0.33
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4S,5R)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid with MolForge

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Related Compounds

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Methyl phenyl 2,3,4-tri-O-acetyl-1-thio-alpha-L-gulopyranosiduronate
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methyl (5aR,6S,8S,9R,9aR)-9-hydroxy-8-phenylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepine-6-carboxylate
CID 134877425
5-[(3,4-Difluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid
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CID 62299047
5-[(2,4-Difluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid
CID 62299048
5-[(4-Fluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid
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5-[(2-Fluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid
CID 62299618
5-[(2-Fluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid
CID 62300292
5-[(4-Fluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid
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5-[(3-Fluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid
CID 80058432

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid (CID 54493418) is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid is O=C(O)[C@H]1OC(Sc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid?
The InChIKey is XXJOOMMTHULGSD-SDQGTYQYSA-N. The full InChI is InChI=1S/C12H14O6S/c13-7-8(14)10(11(16)17)18-12(9(7)15)19-6-4-2-1-3-5-6/h1-5,7-10,12-15H,(H,16,17)/t7-,8-,9+,10-,12?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid?
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid has a molecular weight of 286.31 g/mol, XLogP of -0.33, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid is sourced from PubChem (CID 54493418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).