sodium 5-sulfo-2-tridecylphenolate

C19H31NaO4S — CID 101301489

IUPACsodium 5-sulfo-2-tridecylphenolate
SMILESCCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1[O-].[Na+]
InChIInChI=1S/C19H32O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-15-18(16-19(17)20)24(21,22)23;/h14-16,20H,2-13H2,1H3,(H,21,22,23);/q;+1/p-1
InChIKeyYONGVXCLXMFDJJ-UHFFFAOYSA-M
MW378.51 g/mol
LogP1.86
Rot. Bonds13

About sodium 5-sulfo-2-tridecylphenolate

sodium 5-sulfo-2-tridecylphenolate (PubChem CID 101301489) has the molecular formula C19H31NaO4S and a molecular weight of 378.51 g/mol. Its IUPAC name is sodium 5-sulfo-2-tridecylphenolate.

Molecular Properties

Compound Namesodium 5-sulfo-2-tridecylphenolate
PubChem CID101301489
Molecular FormulaC19H31NaO4S
Molecular Weight378.51 g/mol
Exact Mass378.18
IUPAC Namesodium 5-sulfo-2-tridecylphenolate
SMILESCCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1[O-].[Na+]
InChIInChI=1S/C19H32O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-15-18(16-19(17)20)24(21,22)23;/h14-16,20H,2-13H2,1H3,(H,21,22,23);/q;+1/p-1
InChIKeyYONGVXCLXMFDJJ-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

sodium 5-(4-sulfophenoxy)-2-tridecylphenolate
CID 101296573
sodium 5-(4-sulfophenoxy)-2-undecylphenolate
CID 101295615
sodium 2-nonyl-5-(4-sulfophenoxy)phenolate
CID 101294342
potassium 2-decyl-5-(4-sulfophenoxy)phenolate
CID 101295268
3-fluoro-4-octylbenzenesulfonic acid
CID 87359696
6,7-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319669
7,8-diheptylnaphthalene-2-sulfonic acid
CID 101319465
lithium;hydride;3-(2-methylpropyl)-4-pentadecylbenzenesulfonic acid
CID 173455208
potassium 2-(2-heptylphenoxy)-5-sulfophenolate
CID 101292001
8-decylnaphthalene-2-sulfonic acid
CID 101315066
4-tert-butyl-3-dodecylbenzenesulfonic acid
CID 168865049
4-butyl-3-methylbenzenesulfonic acid
CID 21407834

Frequently Asked Questions

What is the IUPAC name of sodium 5-sulfo-2-tridecylphenolate?
The IUPAC name of sodium 5-sulfo-2-tridecylphenolate (CID 101301489) is sodium 5-sulfo-2-tridecylphenolate.
What is the SMILES notation for sodium 5-sulfo-2-tridecylphenolate?
The canonical SMILES for sodium 5-sulfo-2-tridecylphenolate is CCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1[O-].[Na+].
What is the InChIKey of sodium 5-sulfo-2-tridecylphenolate?
The InChIKey is YONGVXCLXMFDJJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H32O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-15-18(16-19(17)20)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 5-sulfo-2-tridecylphenolate?
sodium 5-sulfo-2-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 5-sulfo-2-tridecylphenolate is sourced from PubChem (CID 101301489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).