disodium;(2R)-3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate

C20H24Na2O10S2 — CID 25113562

IUPACdisodium;(2R)-3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate
SMILESCOc1cc(CCCS(=O)(=O)[O-])ccc1O[C@H](Cc1cccc(OC)c1O)CS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C20H26O10S2.2Na/c1-28-18-7-3-6-15(20(18)21)12-16(13-32(25,26)27)30-17-9-8-14(11-19(17)29-2)5-4-10-31(22,23)24;;/h3,6-9,11,16,21H,4-5,10,12-13H2,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/t16-;;/m1../s1
InChIKeyYDEXUEFDPVHGHE-GGMCWBHBSA-L
MW534.52 g/mol
LogP-4.57
Rot. Bonds12

About disodium;(2R)-3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate

disodium;(2R)-3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate (PubChem CID 25113562) has the molecular formula C20H24Na2O10S2 and a molecular weight of 534.52 g/mol. Its IUPAC name is disodium;(2R)-3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate.

Molecular Properties

Compound Namedisodium;(2R)-3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate
PubChem CID25113562
Molecular FormulaC20H24Na2O10S2
Molecular Weight534.52 g/mol
Exact Mass534.06
IUPAC Namedisodium;(2R)-3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate
SMILESCOc1cc(CCCS(=O)(=O)[O-])ccc1O[C@H](Cc1cccc(OC)c1O)CS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C20H26O10S2.2Na/c1-28-18-7-3-6-15(20(18)21)12-16(13-32(25,26)27)30-17-9-8-14(11-19(17)29-2)5-4-10-31(22,23)24;;/h3,6-9,11,16,21H,4-5,10,12-13H2,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/t16-;;/m1../s1
InChIKeyYDEXUEFDPVHGHE-GGMCWBHBSA-L
XLogP-4.57
TPSA162.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.52
LogP ≤ 5-4.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze disodium;(2R)-3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate 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 disodium;(2R)-3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate?
The IUPAC name of disodium;(2R)-3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate (CID 25113562) is disodium;(2R)-3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate.
What is the SMILES notation for disodium;(2R)-3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate?
The canonical SMILES for disodium;(2R)-3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate is COc1cc(CCCS(=O)(=O)[O-])ccc1O[C@H](Cc1cccc(OC)c1O)CS(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(2R)-3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate?
The InChIKey is YDEXUEFDPVHGHE-GGMCWBHBSA-L. The full InChI is InChI=1S/C20H26O10S2.2Na/c1-28-18-7-3-6-15(20(18)21)12-16(13-32(25,26)27)30-17-9-8-14(11-19(17)29-2)5-4-10-31(22,23)24;;/h3,6-9,11,16,21H,4-5,10,12-13H2,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/t16-;;/m1../s1.
What are the key properties of disodium;(2R)-3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate?
disodium;(2R)-3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate has a molecular weight of 534.52 g/mol, XLogP of -4.57, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2R)-3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate is sourced from PubChem (CID 25113562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).