sodium 4-(4-heptylphenoxy)-3-sulfophenolate

C19H23NaO5S — CID 101291809

IUPACsodium 4-(4-heptylphenoxy)-3-sulfophenolate
SMILESCCCCCCCc1ccc(Oc2ccc([O-])cc2S(=O)(=O)O)cc1.[Na+]
InChIInChI=1S/C19H24O5S.Na/c1-2-3-4-5-6-7-15-8-11-17(12-9-15)24-18-13-10-16(20)14-19(18)25(21,22)23;/h8-14,20H,2-7H2,1H3,(H,21,22,23);/q;+1/p-1
InChIKeyOAGNIGBXLAHBKN-UHFFFAOYSA-M
MW386.44 g/mol
LogP1.32
Rot. Bonds9

About sodium 4-(4-heptylphenoxy)-3-sulfophenolate

sodium 4-(4-heptylphenoxy)-3-sulfophenolate (PubChem CID 101291809) has the molecular formula C19H23NaO5S and a molecular weight of 386.44 g/mol. Its IUPAC name is sodium 4-(4-heptylphenoxy)-3-sulfophenolate.

Molecular Properties

Compound Namesodium 4-(4-heptylphenoxy)-3-sulfophenolate
PubChem CID101291809
Molecular FormulaC19H23NaO5S
Molecular Weight386.44 g/mol
Exact Mass386.12
IUPAC Namesodium 4-(4-heptylphenoxy)-3-sulfophenolate
SMILESCCCCCCCc1ccc(Oc2ccc([O-])cc2S(=O)(=O)O)cc1.[Na+]
InChIInChI=1S/C19H24O5S.Na/c1-2-3-4-5-6-7-15-8-11-17(12-9-15)24-18-13-10-16(20)14-19(18)25(21,22)23;/h8-14,20H,2-7H2,1H3,(H,21,22,23);/q;+1/p-1
InChIKeyOAGNIGBXLAHBKN-UHFFFAOYSA-M
XLogP1.32
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium 4-(4-heptylphenoxy)-3-sulfophenolate 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

sodium 4-(2-sulfo-4-undecylphenoxy)phenolate
CID 101295471
2-(4-dodecylphenoxy)-5-hydroxybenzenesulfonic acid
CID 101296012
sodium 3-(4-octyl-2-sulfophenoxy)phenolate
CID 101293776
5-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid
CID 101294992
sodium 2-(4-decylphenoxy)-6-sulfophenolate
CID 101295069
sodium 5-(4-hexylphenoxy)-2-sulfophenolate
CID 101291427
sodium 3-sulfo-4-(2-undecylphenoxy)phenolate
CID 101295527
sodium 2-(4-sulfophenoxy)-5-tridecylphenolate
CID 101296549
potassium 5-sulfo-2-(4-tridecylphenoxy)phenolate
CID 101296685
4-(4-hexylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101291422
2-(4-hexylphenoxy)-4-hydroxybenzenesulfonic acid
CID 101291386
sodium 3-(3-octylphenoxy)-4-sulfophenolate
CID 101293842

Frequently Asked Questions

What is the IUPAC name of sodium 4-(4-heptylphenoxy)-3-sulfophenolate?
The IUPAC name of sodium 4-(4-heptylphenoxy)-3-sulfophenolate (CID 101291809) is sodium 4-(4-heptylphenoxy)-3-sulfophenolate.
What is the SMILES notation for sodium 4-(4-heptylphenoxy)-3-sulfophenolate?
The canonical SMILES for sodium 4-(4-heptylphenoxy)-3-sulfophenolate is CCCCCCCc1ccc(Oc2ccc([O-])cc2S(=O)(=O)O)cc1.[Na+].
What is the InChIKey of sodium 4-(4-heptylphenoxy)-3-sulfophenolate?
The InChIKey is OAGNIGBXLAHBKN-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H24O5S.Na/c1-2-3-4-5-6-7-15-8-11-17(12-9-15)24-18-13-10-16(20)14-19(18)25(21,22)23;/h8-14,20H,2-7H2,1H3,(H,21,22,23);/q;+1/p-1.
What are the key properties of sodium 4-(4-heptylphenoxy)-3-sulfophenolate?
sodium 4-(4-heptylphenoxy)-3-sulfophenolate has a molecular weight of 386.44 g/mol, XLogP of 1.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(4-heptylphenoxy)-3-sulfophenolate is sourced from PubChem (CID 101291809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).