sodium 4-(11-carboxyundecoxy)benzenesulfonate

C18H27NaO6S — CID 154729596

IUPACsodium 4-(11-carboxyundecoxy)benzenesulfonate
SMILESO=C(O)CCCCCCCCCCCOc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C18H28O6S.Na/c19-18(20)10-8-6-4-2-1-3-5-7-9-15-24-16-11-13-17(14-12-16)25(21,22)23;/h11-14H,1-10,15H2,(H,19,20)(H,21,22,23);/q;+1/p-1
InChIKeyWFNRPPDDMNYSBK-UHFFFAOYSA-M
MW394.47 g/mol
LogP0.96
Rot. Bonds14

About sodium 4-(11-carboxyundecoxy)benzenesulfonate

sodium 4-(11-carboxyundecoxy)benzenesulfonate (PubChem CID 154729596) has the molecular formula C18H27NaO6S and a molecular weight of 394.47 g/mol. Its IUPAC name is sodium 4-(11-carboxyundecoxy)benzenesulfonate.

Molecular Properties

Compound Namesodium 4-(11-carboxyundecoxy)benzenesulfonate
PubChem CID154729596
Molecular FormulaC18H27NaO6S
Molecular Weight394.47 g/mol
Exact Mass394.14
IUPAC Namesodium 4-(11-carboxyundecoxy)benzenesulfonate
SMILESO=C(O)CCCCCCCCCCCOc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C18H28O6S.Na/c19-18(20)10-8-6-4-2-1-3-5-7-9-15-24-16-11-13-17(14-12-16)25(21,22)23;/h11-14H,1-10,15H2,(H,19,20)(H,21,22,23);/q;+1/p-1
InChIKeyWFNRPPDDMNYSBK-UHFFFAOYSA-M
XLogP0.96
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium 4-(11-carboxyundecoxy)benzenesulfonate 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

disodium;4-[10-(4-sulfonatophenoxy)decoxy]benzenesulfonate
CID 160574785
sodium 4-undecoxybenzenesulfonate
CID 139816425
9-phenoxynonanoic acid
CID 15887638
4-(4-sulfamoylphenoxy)butanoic acid
CID 43164527
4-(7-carboxyheptoxy)benzoic acid
CID 54128004
6-(4-aminophenoxy)hexanoic acid
CID 3028577
9-(4-fluorophenoxy)nonanoic acid
CID 66875133
9-(4-phenylphenoxy)nonanoic acid
CID 66874790
5-(4-iodophenoxy)pentanoic acid
CID 22915460
6-(4-cyanophenoxy)hexanoic acid
CID 22388922
7-(4-formylphenoxy)heptanoic acid
CID 169448959
7-[4-(2-methylpropyl)phenoxy]heptanoic acid
CID 59134606

Frequently Asked Questions

What is the IUPAC name of sodium 4-(11-carboxyundecoxy)benzenesulfonate?
The IUPAC name of sodium 4-(11-carboxyundecoxy)benzenesulfonate (CID 154729596) is sodium 4-(11-carboxyundecoxy)benzenesulfonate.
What is the SMILES notation for sodium 4-(11-carboxyundecoxy)benzenesulfonate?
The canonical SMILES for sodium 4-(11-carboxyundecoxy)benzenesulfonate is O=C(O)CCCCCCCCCCCOc1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-(11-carboxyundecoxy)benzenesulfonate?
The InChIKey is WFNRPPDDMNYSBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H28O6S.Na/c19-18(20)10-8-6-4-2-1-3-5-7-9-15-24-16-11-13-17(14-12-16)25(21,22)23;/h11-14H,1-10,15H2,(H,19,20)(H,21,22,23);/q;+1/p-1.
What are the key properties of sodium 4-(11-carboxyundecoxy)benzenesulfonate?
sodium 4-(11-carboxyundecoxy)benzenesulfonate has a molecular weight of 394.47 g/mol, XLogP of 0.96, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(11-carboxyundecoxy)benzenesulfonate is sourced from PubChem (CID 154729596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).