pentasodium;[(2S)-2-(3,4-disulfonatooxyphenyl)-4-oxo-3,5-disulfonatooxy-2,3-dihydrochromen-7-yl] sulfate

C15H7Na5O22S5 — CID 102476168

IUPACpentasodium;[(2S)-2-(3,4-disulfonatooxyphenyl)-4-oxo-3,5-disulfonatooxy-2,3-dihydrochromen-7-yl] sulfate
SMILESO=C1c2c(cc(OS(=O)(=O)[O-])cc2OS(=O)(=O)[O-])O[C@@H](c2ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c2)C1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C15H12O22S5.5Na/c16-13-12-10(4-7(33-38(17,18)19)5-11(12)36-41(26,27)28)32-14(15(13)37-42(29,30)31)6-1-2-8(34-39(20,21)22)9(3-6)35-40(23,24)25;;;;;/h1-5,14-15H,(H,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)(H,29,30,31);;;;;/q;5*+1/p-5/t14-,15?;;;;;/m0...../s1
InChIKeyFMVQOWBIFJDYKG-XYTXHGDFSA-I
MW814.48 g/mol
LogP-17.78
Rot. Bonds11

About pentasodium;[(2S)-2-(3,4-disulfonatooxyphenyl)-4-oxo-3,5-disulfonatooxy-2,3-dihydrochromen-7-yl] sulfate

pentasodium;[(2S)-2-(3,4-disulfonatooxyphenyl)-4-oxo-3,5-disulfonatooxy-2,3-dihydrochromen-7-yl] sulfate (PubChem CID 102476168) has the molecular formula C15H7Na5O22S5 and a molecular weight of 814.48 g/mol. Its IUPAC name is pentasodium;[(2S)-2-(3,4-disulfonatooxyphenyl)-4-oxo-3,5-disulfonatooxy-2,3-dihydrochromen-7-yl] sulfate.

Molecular Properties

Compound Namepentasodium;[(2S)-2-(3,4-disulfonatooxyphenyl)-4-oxo-3,5-disulfonatooxy-2,3-dihydrochromen-7-yl] sulfate
PubChem CID102476168
Molecular FormulaC15H7Na5O22S5
Molecular Weight814.48 g/mol
Exact Mass813.75
IUPAC Namepentasodium;[(2S)-2-(3,4-disulfonatooxyphenyl)-4-oxo-3,5-disulfonatooxy-2,3-dihydrochromen-7-yl] sulfate
SMILESO=C1c2c(cc(OS(=O)(=O)[O-])cc2OS(=O)(=O)[O-])O[C@@H](c2ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c2)C1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C15H12O22S5.5Na/c16-13-12-10(4-7(33-38(17,18)19)5-11(12)36-41(26,27)28)32-14(15(13)37-42(29,30)31)6-1-2-8(34-39(20,21)22)9(3-6)35-40(23,24)25;;;;;/h1-5,14-15H,(H,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)(H,29,30,31);;;;;/q;5*+1/p-5/t14-,15?;;;;;/m0...../s1
InChIKeyFMVQOWBIFJDYKG-XYTXHGDFSA-I
XLogP-17.78
TPSA358.45 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.48
LogP ≤ 5-17.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentasodium;[(2S)-2-(3,4-disulfonatooxyphenyl)-4-oxo-3,5-disulfonatooxy-2,3-dihydrochromen-7-yl] sulfate?
The IUPAC name of pentasodium;[(2S)-2-(3,4-disulfonatooxyphenyl)-4-oxo-3,5-disulfonatooxy-2,3-dihydrochromen-7-yl] sulfate (CID 102476168) is pentasodium;[(2S)-2-(3,4-disulfonatooxyphenyl)-4-oxo-3,5-disulfonatooxy-2,3-dihydrochromen-7-yl] sulfate.
What is the SMILES notation for pentasodium;[(2S)-2-(3,4-disulfonatooxyphenyl)-4-oxo-3,5-disulfonatooxy-2,3-dihydrochromen-7-yl] sulfate?
The canonical SMILES for pentasodium;[(2S)-2-(3,4-disulfonatooxyphenyl)-4-oxo-3,5-disulfonatooxy-2,3-dihydrochromen-7-yl] sulfate is O=C1c2c(cc(OS(=O)(=O)[O-])cc2OS(=O)(=O)[O-])O[C@@H](c2ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c2)C1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of pentasodium;[(2S)-2-(3,4-disulfonatooxyphenyl)-4-oxo-3,5-disulfonatooxy-2,3-dihydrochromen-7-yl] sulfate?
The InChIKey is FMVQOWBIFJDYKG-XYTXHGDFSA-I. The full InChI is InChI=1S/C15H12O22S5.5Na/c16-13-12-10(4-7(33-38(17,18)19)5-11(12)36-41(26,27)28)32-14(15(13)37-42(29,30)31)6-1-2-8(34-39(20,21)22)9(3-6)35-40(23,24)25;;;;;/h1-5,14-15H,(H,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)(H,29,30,31);;;;;/q;5*+1/p-5/t14-,15?;;;;;/m0...../s1.
What are the key properties of pentasodium;[(2S)-2-(3,4-disulfonatooxyphenyl)-4-oxo-3,5-disulfonatooxy-2,3-dihydrochromen-7-yl] sulfate?
pentasodium;[(2S)-2-(3,4-disulfonatooxyphenyl)-4-oxo-3,5-disulfonatooxy-2,3-dihydrochromen-7-yl] sulfate has a molecular weight of 814.48 g/mol, XLogP of -17.78, 11 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for pentasodium;[(2S)-2-(3,4-disulfonatooxyphenyl)-4-oxo-3,5-disulfonatooxy-2,3-dihydrochromen-7-yl] sulfate is sourced from PubChem (CID 102476168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).