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

C12H14O6S — CID 22957096

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@@H](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-LIJGXYGRSA-N
MW286.31 g/mol
LogP-0.33
Rot. Bonds3

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

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid (PubChem CID 22957096) has the molecular formula C12H14O6S and a molecular weight of 286.31 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid
PubChem CID22957096
Molecular FormulaC12H14O6S
Molecular Weight286.31 g/mol
Exact Mass286.05
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@@H](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-LIJGXYGRSA-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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid (CID 22957096) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid is O=C(O)[C@H]1O[C@@H](Sc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid?
The InChIKey is XXJOOMMTHULGSD-LIJGXYGRSA-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,6S)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-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,6S)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid is sourced from PubChem (CID 22957096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).