3-(4-carboxy-3-hydroxy-2-methylphenoxy)-1-(3-methylphenyl)propane-1-sulfinate

C18H19O6S- — CID 56998250

IUPAC3-(4-carboxy-3-hydroxy-2-methylphenoxy)-1-(3-methylphenyl)propane-1-sulfinate
SMILESCc1cccc(C(CCOc2ccc(C(=O)O)c(O)c2C)S(=O)[O-])c1
InChIInChI=1S/C18H20O6S/c1-11-4-3-5-13(10-11)16(25(22)23)8-9-24-15-7-6-14(18(20)21)17(19)12(15)2/h3-7,10,16,19H,8-9H2,1-2H3,(H,20,21)(H,22,23)/p-1
InChIKeyQKYWLNURZNEHNT-UHFFFAOYSA-M
MW363.41 g/mol
LogP3.10
Rot. Bonds7

About 3-(4-carboxy-3-hydroxy-2-methylphenoxy)-1-(3-methylphenyl)propane-1-sulfinate

3-(4-carboxy-3-hydroxy-2-methylphenoxy)-1-(3-methylphenyl)propane-1-sulfinate (PubChem CID 56998250) has the molecular formula C18H19O6S- and a molecular weight of 363.41 g/mol. Its IUPAC name is 3-(4-carboxy-3-hydroxy-2-methylphenoxy)-1-(3-methylphenyl)propane-1-sulfinate.

Molecular Properties

Compound Name3-(4-carboxy-3-hydroxy-2-methylphenoxy)-1-(3-methylphenyl)propane-1-sulfinate
PubChem CID56998250
Molecular FormulaC18H19O6S-
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC Name3-(4-carboxy-3-hydroxy-2-methylphenoxy)-1-(3-methylphenyl)propane-1-sulfinate
SMILESCc1cccc(C(CCOc2ccc(C(=O)O)c(O)c2C)S(=O)[O-])c1
InChIInChI=1S/C18H20O6S/c1-11-4-3-5-13(10-11)16(25(22)23)8-9-24-15-7-6-14(18(20)21)17(19)12(15)2/h3-7,10,16,19H,8-9H2,1-2H3,(H,20,21)(H,22,23)/p-1
InChIKeyQKYWLNURZNEHNT-UHFFFAOYSA-M
XLogP3.10
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-carboxy-3-hydroxy-2-methylphenoxy)-1-(3-methylphenyl)propane-1-sulfinate 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 3-(4-carboxy-3-hydroxy-2-methylphenoxy)-1-(3-methylphenyl)propane-1-sulfinate?
The IUPAC name of 3-(4-carboxy-3-hydroxy-2-methylphenoxy)-1-(3-methylphenyl)propane-1-sulfinate (CID 56998250) is 3-(4-carboxy-3-hydroxy-2-methylphenoxy)-1-(3-methylphenyl)propane-1-sulfinate.
What is the SMILES notation for 3-(4-carboxy-3-hydroxy-2-methylphenoxy)-1-(3-methylphenyl)propane-1-sulfinate?
The canonical SMILES for 3-(4-carboxy-3-hydroxy-2-methylphenoxy)-1-(3-methylphenyl)propane-1-sulfinate is Cc1cccc(C(CCOc2ccc(C(=O)O)c(O)c2C)S(=O)[O-])c1.
What is the InChIKey of 3-(4-carboxy-3-hydroxy-2-methylphenoxy)-1-(3-methylphenyl)propane-1-sulfinate?
The InChIKey is QKYWLNURZNEHNT-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H20O6S/c1-11-4-3-5-13(10-11)16(25(22)23)8-9-24-15-7-6-14(18(20)21)17(19)12(15)2/h3-7,10,16,19H,8-9H2,1-2H3,(H,20,21)(H,22,23)/p-1.
What are the key properties of 3-(4-carboxy-3-hydroxy-2-methylphenoxy)-1-(3-methylphenyl)propane-1-sulfinate?
3-(4-carboxy-3-hydroxy-2-methylphenoxy)-1-(3-methylphenyl)propane-1-sulfinate has a molecular weight of 363.41 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carboxy-3-hydroxy-2-methylphenoxy)-1-(3-methylphenyl)propane-1-sulfinate is sourced from PubChem (CID 56998250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).