sodium [5-(3-methoxyphenyl)thiophen-2-yl] sulfate

C11H9NaO5S2 — CID 23664900

IUPACsodium [5-(3-methoxyphenyl)thiophen-2-yl] sulfate
SMILESCOc1cccc(-c2ccc(OS(=O)(=O)[O-])s2)c1.[Na+]
InChIInChI=1S/C11H10O5S2.Na/c1-15-9-4-2-3-8(7-9)10-5-6-11(17-10)16-18(12,13)14;/h2-7H,1H3,(H,12,13,14);/q;+1/p-1
InChIKeyIHLBWOKALBLTOT-UHFFFAOYSA-M
MW308.31 g/mol
LogP-0.73
Rot. Bonds4

About sodium [5-(3-methoxyphenyl)thiophen-2-yl] sulfate

sodium [5-(3-methoxyphenyl)thiophen-2-yl] sulfate (PubChem CID 23664900) has the molecular formula C11H9NaO5S2 and a molecular weight of 308.31 g/mol. Its IUPAC name is sodium [5-(3-methoxyphenyl)thiophen-2-yl] sulfate.

Molecular Properties

Compound Namesodium [5-(3-methoxyphenyl)thiophen-2-yl] sulfate
PubChem CID23664900
Molecular FormulaC11H9NaO5S2
Molecular Weight308.31 g/mol
Exact Mass307.98
IUPAC Namesodium [5-(3-methoxyphenyl)thiophen-2-yl] sulfate
SMILESCOc1cccc(-c2ccc(OS(=O)(=O)[O-])s2)c1.[Na+]
InChIInChI=1S/C11H10O5S2.Na/c1-15-9-4-2-3-8(7-9)10-5-6-11(17-10)16-18(12,13)14;/h2-7H,1H3,(H,12,13,14);/q;+1/p-1
InChIKeyIHLBWOKALBLTOT-UHFFFAOYSA-M
XLogP-0.73
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium [5-(3-methoxyphenyl)thiophen-2-yl] sulfate with MolForge

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

Launch Full Analysis

Related Compounds

2-ethynyl-5-(3-methoxyphenyl)thiophene
CID 146676306
5-(3-methoxyphenyl)thiophene-2-carbonitrile
CID 82078599
azane;1-methoxy-3-(3-methoxyphenyl)benzene
CID 174719266
1-methoxy-3-(3-methoxyphenyl)benzene;sulfane
CID 175169762
2-(3-methoxyphenyl)-5-(4-methoxy-3-phenylphenyl)thiophene
CID 44542351
2,5-bis(3-methoxyphenyl)-3-methylthiophene
CID 123497172
3-[5-(3-methoxyphenyl)thiophen-2-yl]propan-1-amine
CID 170878912
4-(3-methoxyphenyl)-1,3-dithiole-2-thione
CID 134954448
sodium N-(3-methoxyphenyl)iminosulfamate
CID 23715155
imino-(3-methoxyphenyl)-methyl-oxo-λ6-sulfane
CID 102433412
5-(3-methoxyphenyl)-1,3-thiazole-2-carboxylic acid
CID 46785031
bis(3-methoxyphenyl)iodanium;trifluoromethanesulfonate
CID 175669103

Frequently Asked Questions

What is the IUPAC name of sodium [5-(3-methoxyphenyl)thiophen-2-yl] sulfate?
The IUPAC name of sodium [5-(3-methoxyphenyl)thiophen-2-yl] sulfate (CID 23664900) is sodium [5-(3-methoxyphenyl)thiophen-2-yl] sulfate.
What is the SMILES notation for sodium [5-(3-methoxyphenyl)thiophen-2-yl] sulfate?
The canonical SMILES for sodium [5-(3-methoxyphenyl)thiophen-2-yl] sulfate is COc1cccc(-c2ccc(OS(=O)(=O)[O-])s2)c1.[Na+].
What is the InChIKey of sodium [5-(3-methoxyphenyl)thiophen-2-yl] sulfate?
The InChIKey is IHLBWOKALBLTOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10O5S2.Na/c1-15-9-4-2-3-8(7-9)10-5-6-11(17-10)16-18(12,13)14;/h2-7H,1H3,(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium [5-(3-methoxyphenyl)thiophen-2-yl] sulfate?
sodium [5-(3-methoxyphenyl)thiophen-2-yl] sulfate has a molecular weight of 308.31 g/mol, XLogP of -0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [5-(3-methoxyphenyl)thiophen-2-yl] sulfate is sourced from PubChem (CID 23664900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).