sodium 2-decyl-4-octyl-6-sulfophenolate

C24H41NaO4S — CID 102086608

IUPACsodium 2-decyl-4-octyl-6-sulfophenolate
SMILESCCCCCCCCCCc1cc(CCCCCCCC)cc(S(=O)(=O)O)c1[O-].[Na+]
InChIInChI=1S/C24H42O4S.Na/c1-3-5-7-9-11-12-14-16-18-22-19-21(17-15-13-10-8-6-4-2)20-23(24(22)25)29(26,27)28;/h19-20,25H,3-18H2,1-2H3,(H,26,27,28);/q;+1/p-1
InChIKeyWTUIXBFEDWFCOJ-UHFFFAOYSA-M
MW448.65 g/mol
LogP3.60
Rot. Bonds17

About sodium 2-decyl-4-octyl-6-sulfophenolate

sodium 2-decyl-4-octyl-6-sulfophenolate (PubChem CID 102086608) has the molecular formula C24H41NaO4S and a molecular weight of 448.65 g/mol. Its IUPAC name is sodium 2-decyl-4-octyl-6-sulfophenolate.

Molecular Properties

Compound Namesodium 2-decyl-4-octyl-6-sulfophenolate
PubChem CID102086608
Molecular FormulaC24H41NaO4S
Molecular Weight448.65 g/mol
Exact Mass448.26
IUPAC Namesodium 2-decyl-4-octyl-6-sulfophenolate
SMILESCCCCCCCCCCc1cc(CCCCCCCC)cc(S(=O)(=O)O)c1[O-].[Na+]
InChIInChI=1S/C24H42O4S.Na/c1-3-5-7-9-11-12-14-16-18-22-19-21(17-15-13-10-8-6-4-2)20-23(24(22)25)29(26,27)28;/h19-20,25H,3-18H2,1-2H3,(H,26,27,28);/q;+1/p-1
InChIKeyWTUIXBFEDWFCOJ-UHFFFAOYSA-M
XLogP3.60
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.65
LogP ≤ 53.60
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

3,5-didodecyl-2-hydroxybenzenesulfonic acid
CID 20563301
2-iodyl-3,5-dioctadecylbenzenesulfonic acid
CID 23357737
sodium 3,5-didodecyl-2-hydroxybenzenesulfonate
CID 141148043
sodium 4-sulfo-3-tridecylphenolate
CID 101301492
potassium 2-dodecyl-4-phenoxy-6-sulfophenolate
CID 101296140
potassium 2-nonyl-4-phenoxy-6-sulfophenolate
CID 101294387
2-hydroxy-3-methyl-5-nonylbenzenesulfonic acid
CID 19033675
6,8-dipentylnaphthalene-2-sulfonic acid
CID 101323965
potassium 3-sulfo-4-tetradecylphenolate
CID 101301518
3,6-di(nonyl)naphthalene-2,7-disulfonic acid
CID 11434893
3,7-di(tetradecyl)naphthalene-1-sulfonic acid
CID 101319195
sodium 2-decylbenzenesulfonic acid
CID 23072893

Frequently Asked Questions

What is the IUPAC name of sodium 2-decyl-4-octyl-6-sulfophenolate?
The IUPAC name of sodium 2-decyl-4-octyl-6-sulfophenolate (CID 102086608) is sodium 2-decyl-4-octyl-6-sulfophenolate.
What is the SMILES notation for sodium 2-decyl-4-octyl-6-sulfophenolate?
The canonical SMILES for sodium 2-decyl-4-octyl-6-sulfophenolate is CCCCCCCCCCc1cc(CCCCCCCC)cc(S(=O)(=O)O)c1[O-].[Na+].
What is the InChIKey of sodium 2-decyl-4-octyl-6-sulfophenolate?
The InChIKey is WTUIXBFEDWFCOJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H42O4S.Na/c1-3-5-7-9-11-12-14-16-18-22-19-21(17-15-13-10-8-6-4-2)20-23(24(22)25)29(26,27)28;/h19-20,25H,3-18H2,1-2H3,(H,26,27,28);/q;+1/p-1.
What are the key properties of sodium 2-decyl-4-octyl-6-sulfophenolate?
sodium 2-decyl-4-octyl-6-sulfophenolate has a molecular weight of 448.65 g/mol, XLogP of 3.60, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-decyl-4-octyl-6-sulfophenolate is sourced from PubChem (CID 102086608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).