sodium 1-hydroxy-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methylpropane-1-sulfonate

C17H19NaO6S — CID 164675987

IUPACsodium 1-hydroxy-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methylpropane-1-sulfonate
SMILESCC(Cc1ccc(O)c(OCc2ccccc2)c1)C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C17H20O6S.Na/c1-12(17(19)24(20,21)22)9-14-7-8-15(18)16(10-14)23-11-13-5-3-2-4-6-13;/h2-8,10,12,17-19H,9,11H2,1H3,(H,20,21,22);/q;+1/p-1
InChIKeyXHJMJKQBCMCUKF-UHFFFAOYSA-M
MW374.39 g/mol
LogP-0.98
Rot. Bonds7

About sodium 1-hydroxy-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methylpropane-1-sulfonate

sodium 1-hydroxy-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methylpropane-1-sulfonate (PubChem CID 164675987) has the molecular formula C17H19NaO6S and a molecular weight of 374.39 g/mol. Its IUPAC name is sodium 1-hydroxy-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methylpropane-1-sulfonate.

Molecular Properties

Compound Namesodium 1-hydroxy-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methylpropane-1-sulfonate
PubChem CID164675987
Molecular FormulaC17H19NaO6S
Molecular Weight374.39 g/mol
Exact Mass374.08
IUPAC Namesodium 1-hydroxy-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methylpropane-1-sulfonate
SMILESCC(Cc1ccc(O)c(OCc2ccccc2)c1)C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C17H20O6S.Na/c1-12(17(19)24(20,21)22)9-14-7-8-15(18)16(10-14)23-11-13-5-3-2-4-6-13;/h2-8,10,12,17-19H,9,11H2,1H3,(H,20,21,22);/q;+1/p-1
InChIKeyXHJMJKQBCMCUKF-UHFFFAOYSA-M
XLogP-0.98
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium 1-hydroxy-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methylpropane-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 sodium 1-hydroxy-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methylpropane-1-sulfonate?
The IUPAC name of sodium 1-hydroxy-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methylpropane-1-sulfonate (CID 164675987) is sodium 1-hydroxy-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methylpropane-1-sulfonate.
What is the SMILES notation for sodium 1-hydroxy-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methylpropane-1-sulfonate?
The canonical SMILES for sodium 1-hydroxy-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methylpropane-1-sulfonate is CC(Cc1ccc(O)c(OCc2ccccc2)c1)C(O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-hydroxy-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methylpropane-1-sulfonate?
The InChIKey is XHJMJKQBCMCUKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20O6S.Na/c1-12(17(19)24(20,21)22)9-14-7-8-15(18)16(10-14)23-11-13-5-3-2-4-6-13;/h2-8,10,12,17-19H,9,11H2,1H3,(H,20,21,22);/q;+1/p-1.
What are the key properties of sodium 1-hydroxy-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methylpropane-1-sulfonate?
sodium 1-hydroxy-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methylpropane-1-sulfonate has a molecular weight of 374.39 g/mol, XLogP of -0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-hydroxy-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methylpropane-1-sulfonate is sourced from PubChem (CID 164675987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).