sodium 2-phenyl-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]acetate

C15H19NaO7S — CID 71449042

IUPACsodium 2-phenyl-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]acetate
SMILESCO[C@@H]1O[C@@H](CSC(C(=O)[O-])c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O.[Na+]
InChIInChI=1S/C15H20O7S.Na/c1-21-15-12(18)11(17)10(16)9(22-15)7-23-13(14(19)20)8-5-3-2-4-6-8;/h2-6,9-13,15-18H,7H2,1H3,(H,19,20);/q;+1/p-1/t9-,10+,11-,12-,13?,15+;/m0./s1
InChIKeyGOLLQZNICLKXGE-PAOMGDBKSA-M
MW366.37 g/mol
LogP-4.33
Rot. Bonds6

About sodium 2-phenyl-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]acetate

sodium 2-phenyl-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]acetate (PubChem CID 71449042) has the molecular formula C15H19NaO7S and a molecular weight of 366.37 g/mol. Its IUPAC name is sodium 2-phenyl-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]acetate.

Molecular Properties

Compound Namesodium 2-phenyl-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]acetate
PubChem CID71449042
Molecular FormulaC15H19NaO7S
Molecular Weight366.37 g/mol
Exact Mass366.07
IUPAC Namesodium 2-phenyl-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]acetate
SMILESCO[C@@H]1O[C@@H](CSC(C(=O)[O-])c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O.[Na+]
InChIInChI=1S/C15H20O7S.Na/c1-21-15-12(18)11(17)10(16)9(22-15)7-23-13(14(19)20)8-5-3-2-4-6-8;/h2-6,9-13,15-18H,7H2,1H3,(H,19,20);/q;+1/p-1/t9-,10+,11-,12-,13?,15+;/m0./s1
InChIKeyGOLLQZNICLKXGE-PAOMGDBKSA-M
XLogP-4.33
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 5-4.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of sodium 2-phenyl-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]acetate?
The IUPAC name of sodium 2-phenyl-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]acetate (CID 71449042) is sodium 2-phenyl-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]acetate.
What is the SMILES notation for sodium 2-phenyl-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]acetate?
The canonical SMILES for sodium 2-phenyl-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]acetate is CO[C@@H]1O[C@@H](CSC(C(=O)[O-])c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O.[Na+].
What is the InChIKey of sodium 2-phenyl-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]acetate?
The InChIKey is GOLLQZNICLKXGE-PAOMGDBKSA-M. The full InChI is InChI=1S/C15H20O7S.Na/c1-21-15-12(18)11(17)10(16)9(22-15)7-23-13(14(19)20)8-5-3-2-4-6-8;/h2-6,9-13,15-18H,7H2,1H3,(H,19,20);/q;+1/p-1/t9-,10+,11-,12-,13?,15+;/m0./s1.
What are the key properties of sodium 2-phenyl-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]acetate?
sodium 2-phenyl-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]acetate has a molecular weight of 366.37 g/mol, XLogP of -4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-phenyl-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]acetate is sourced from PubChem (CID 71449042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).