sodium [7-[(2S,4S,5R)-3,4-dihydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6,8-difluoro-2-oxochromen-4-yl]methanesulfonate

C20H21F2NaO14S — CID 140612201

IUPACsodium [7-[(2S,4S,5R)-3,4-dihydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6,8-difluoro-2-oxochromen-4-yl]methanesulfonate
SMILESO=c1cc(CS(=O)(=O)[O-])c2cc(F)c(O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O)[C@@H](O)C4O)[C@@H](O)C3O)c(F)c2o1.[Na+]
InChIInChI=1S/C20H22F2O14S.Na/c21-8-2-7-6(5-37(29,30)31)1-11(24)35-17(7)12(22)18(8)36-20-16(28)14(26)10(4-33-20)34-19-15(27)13(25)9(23)3-32-19;/h1-2,9-10,13-16,19-20,23,25-28H,3-5H2,(H,29,30,31);/q;+1/p-1/t9-,10-,13-,14-,15?,16?,19+,20+;/m1./s1
InChIKeyPJYULCRBBWEUFO-VZSNGUSXSA-M
MW578.43 g/mol
LogP-5.60
Rot. Bonds6

About sodium [7-[(2S,4S,5R)-3,4-dihydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6,8-difluoro-2-oxochromen-4-yl]methanesulfonate

sodium [7-[(2S,4S,5R)-3,4-dihydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6,8-difluoro-2-oxochromen-4-yl]methanesulfonate (PubChem CID 140612201) has the molecular formula C20H21F2NaO14S and a molecular weight of 578.43 g/mol. Its IUPAC name is sodium [7-[(2S,4S,5R)-3,4-dihydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6,8-difluoro-2-oxochromen-4-yl]methanesulfonate.

Molecular Properties

Compound Namesodium [7-[(2S,4S,5R)-3,4-dihydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6,8-difluoro-2-oxochromen-4-yl]methanesulfonate
PubChem CID140612201
Molecular FormulaC20H21F2NaO14S
Molecular Weight578.43 g/mol
Exact Mass578.05
IUPAC Namesodium [7-[(2S,4S,5R)-3,4-dihydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6,8-difluoro-2-oxochromen-4-yl]methanesulfonate
SMILESO=c1cc(CS(=O)(=O)[O-])c2cc(F)c(O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O)[C@@H](O)C4O)[C@@H](O)C3O)c(F)c2o1.[Na+]
InChIInChI=1S/C20H22F2O14S.Na/c21-8-2-7-6(5-37(29,30)31)1-11(24)35-17(7)12(22)18(8)36-20-16(28)14(26)10(4-33-20)34-19-15(27)13(25)9(23)3-32-19;/h1-2,9-10,13-16,19-20,23,25-28H,3-5H2,(H,29,30,31);/q;+1/p-1/t9-,10-,13-,14-,15?,16?,19+,20+;/m1./s1
InChIKeyPJYULCRBBWEUFO-VZSNGUSXSA-M
XLogP-5.60
TPSA225.48 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.43
LogP ≤ 5-5.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium [7-[(2S,4S,5R)-3,4-dihydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6,8-difluoro-2-oxochromen-4-yl]methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium [7-[(2S,4S,5R)-3,4-dihydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6,8-difluoro-2-oxochromen-4-yl]methanesulfonate?
The IUPAC name of sodium [7-[(2S,4S,5R)-3,4-dihydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6,8-difluoro-2-oxochromen-4-yl]methanesulfonate (CID 140612201) is sodium [7-[(2S,4S,5R)-3,4-dihydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6,8-difluoro-2-oxochromen-4-yl]methanesulfonate.
What is the SMILES notation for sodium [7-[(2S,4S,5R)-3,4-dihydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6,8-difluoro-2-oxochromen-4-yl]methanesulfonate?
The canonical SMILES for sodium [7-[(2S,4S,5R)-3,4-dihydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6,8-difluoro-2-oxochromen-4-yl]methanesulfonate is O=c1cc(CS(=O)(=O)[O-])c2cc(F)c(O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O)[C@@H](O)C4O)[C@@H](O)C3O)c(F)c2o1.[Na+].
What is the InChIKey of sodium [7-[(2S,4S,5R)-3,4-dihydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6,8-difluoro-2-oxochromen-4-yl]methanesulfonate?
The InChIKey is PJYULCRBBWEUFO-VZSNGUSXSA-M. The full InChI is InChI=1S/C20H22F2O14S.Na/c21-8-2-7-6(5-37(29,30)31)1-11(24)35-17(7)12(22)18(8)36-20-16(28)14(26)10(4-33-20)34-19-15(27)13(25)9(23)3-32-19;/h1-2,9-10,13-16,19-20,23,25-28H,3-5H2,(H,29,30,31);/q;+1/p-1/t9-,10-,13-,14-,15?,16?,19+,20+;/m1./s1.
What are the key properties of sodium [7-[(2S,4S,5R)-3,4-dihydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6,8-difluoro-2-oxochromen-4-yl]methanesulfonate?
sodium [7-[(2S,4S,5R)-3,4-dihydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6,8-difluoro-2-oxochromen-4-yl]methanesulfonate has a molecular weight of 578.43 g/mol, XLogP of -5.60, 6 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [7-[(2S,4S,5R)-3,4-dihydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6,8-difluoro-2-oxochromen-4-yl]methanesulfonate is sourced from PubChem (CID 140612201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).