sodium 4-sulfo-3-tridecylphenolate

C19H31NaO4S — CID 101301492

IUPACsodium 4-sulfo-3-tridecylphenolate
SMILESCCCCCCCCCCCCCc1cc([O-])ccc1S(=O)(=O)O.[Na+]
InChIInChI=1S/C19H32O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-16-18(20)14-15-19(17)24(21,22)23;/h14-16,20H,2-13H2,1H3,(H,21,22,23);/q;+1/p-1
InChIKeyUTCDDBDBPZZLIE-UHFFFAOYSA-M
MW378.51 g/mol
LogP1.86
Rot. Bonds13

About sodium 4-sulfo-3-tridecylphenolate

sodium 4-sulfo-3-tridecylphenolate (PubChem CID 101301492) has the molecular formula C19H31NaO4S and a molecular weight of 378.51 g/mol. Its IUPAC name is sodium 4-sulfo-3-tridecylphenolate.

Molecular Properties

Compound Namesodium 4-sulfo-3-tridecylphenolate
PubChem CID101301492
Molecular FormulaC19H31NaO4S
Molecular Weight378.51 g/mol
Exact Mass378.18
IUPAC Namesodium 4-sulfo-3-tridecylphenolate
SMILESCCCCCCCCCCCCCc1cc([O-])ccc1S(=O)(=O)O.[Na+]
InChIInChI=1S/C19H32O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-16-18(20)14-15-19(17)24(21,22)23;/h14-16,20H,2-13H2,1H3,(H,21,22,23);/q;+1/p-1
InChIKeyUTCDDBDBPZZLIE-UHFFFAOYSA-M
XLogP1.86
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

calcium;4-hydroxy-2-tetradecylbenzenesulfonic acid;4-oxido-2-tetradecylbenzenesulfonate
CID 101301542
potassium 3-sulfo-4-tetradecylphenolate
CID 101301518
2-hexadecyl-4-hydroxybenzenesulfonic acid
CID 101301390
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
sodium 3-(2-octylphenoxy)-4-sulfophenolate
CID 101293840
4-tert-butyl-2-hexadecylbenzenesulfonic acid
CID 175694533
sodium 4-(2-sulfophenoxy)-3-tetradecylphenolate
CID 101297035
sodium 2-decylbenzenesulfonic acid
CID 23072893
sodium 4-hexyl-3-(2-sulfophenoxy)phenolate
CID 101291531
sodium 3-sulfo-4-(2-undecylphenoxy)phenolate
CID 101295527
sodium;2-hexadecylbenzenesulfonic acid;hydride
CID 173023486
sodium 2-(3-heptyl-4-sulfophenoxy)phenolate
CID 101291793

Frequently Asked Questions

What is the IUPAC name of sodium 4-sulfo-3-tridecylphenolate?
The IUPAC name of sodium 4-sulfo-3-tridecylphenolate (CID 101301492) is sodium 4-sulfo-3-tridecylphenolate.
What is the SMILES notation for sodium 4-sulfo-3-tridecylphenolate?
The canonical SMILES for sodium 4-sulfo-3-tridecylphenolate is CCCCCCCCCCCCCc1cc([O-])ccc1S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 4-sulfo-3-tridecylphenolate?
The InChIKey is UTCDDBDBPZZLIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H32O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-16-18(20)14-15-19(17)24(21,22)23;/h14-16,20H,2-13H2,1H3,(H,21,22,23);/q;+1/p-1.
What are the key properties of sodium 4-sulfo-3-tridecylphenolate?
sodium 4-sulfo-3-tridecylphenolate has a molecular weight of 378.51 g/mol, XLogP of 1.86, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-sulfo-3-tridecylphenolate is sourced from PubChem (CID 101301492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).