sodium 2,3-di(nonyl)-4-sulfophenolate

C24H41NaO4S — CID 170846726

IUPACsodium 2,3-di(nonyl)-4-sulfophenolate
SMILESCCCCCCCCCc1c([O-])ccc(S(=O)(=O)O)c1CCCCCCCCC.[Na+]
InChIInChI=1S/C24H42O4S.Na/c1-3-5-7-9-11-13-15-17-21-22(18-16-14-12-10-8-6-4-2)24(29(26,27)28)20-19-23(21)25;/h19-20,25H,3-18H2,1-2H3,(H,26,27,28);/q;+1/p-1
InChIKeyATRMNIAOKLBQNX-UHFFFAOYSA-M
MW448.65 g/mol
LogP3.60
Rot. Bonds17

About sodium 2,3-di(nonyl)-4-sulfophenolate

sodium 2,3-di(nonyl)-4-sulfophenolate (PubChem CID 170846726) has the molecular formula C24H41NaO4S and a molecular weight of 448.65 g/mol. Its IUPAC name is sodium 2,3-di(nonyl)-4-sulfophenolate.

Molecular Properties

Compound Namesodium 2,3-di(nonyl)-4-sulfophenolate
PubChem CID170846726
Molecular FormulaC24H41NaO4S
Molecular Weight448.65 g/mol
Exact Mass448.26
IUPAC Namesodium 2,3-di(nonyl)-4-sulfophenolate
SMILESCCCCCCCCCc1c([O-])ccc(S(=O)(=O)O)c1CCCCCCCCC.[Na+]
InChIInChI=1S/C24H42O4S.Na/c1-3-5-7-9-11-13-15-17-21-22(18-16-14-12-10-8-6-4-2)24(29(26,27)28)20-19-23(21)25;/h19-20,25H,3-18H2,1-2H3,(H,26,27,28);/q;+1/p-1
InChIKeyATRMNIAOKLBQNX-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

potassium 2-dodecyl-3-sulfophenolate
CID 101301435
4-nonyl-2,3-dioctylbenzenesulfonic acid
CID 18411323
sodium 2-octyl-3-phenoxy-4-sulfophenolate
CID 101293670
azane;3,4-dimethyl-2-nonylbenzenesulfonic acid
CID 173344660
3-methyl-2-tetracosylbenzenesulfonic acid
CID 139807839
sodium 4-sulfo-3-tridecylphenolate
CID 101301492
2,3-diheptylbenzenesulfonic acid
CID 122610793
2,3-di(heptadecyl)benzenesulfonic acid
CID 122610837
3,4-dioctylbenzene-1,2-disulfonic acid
CID 18944593
2-dodecyl-3-iodobenzenesulfonic acid
CID 91328043
sodium 4-(3-sulfo-2-tetradecylphenoxy)phenolate
CID 101296927
potassium 2-hexyl-6-phenoxy-3-sulfophenolate
CID 101291177

Frequently Asked Questions

What is the IUPAC name of sodium 2,3-di(nonyl)-4-sulfophenolate?
The IUPAC name of sodium 2,3-di(nonyl)-4-sulfophenolate (CID 170846726) is sodium 2,3-di(nonyl)-4-sulfophenolate.
What is the SMILES notation for sodium 2,3-di(nonyl)-4-sulfophenolate?
The canonical SMILES for sodium 2,3-di(nonyl)-4-sulfophenolate is CCCCCCCCCc1c([O-])ccc(S(=O)(=O)O)c1CCCCCCCCC.[Na+].
What is the InChIKey of sodium 2,3-di(nonyl)-4-sulfophenolate?
The InChIKey is ATRMNIAOKLBQNX-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H42O4S.Na/c1-3-5-7-9-11-13-15-17-21-22(18-16-14-12-10-8-6-4-2)24(29(26,27)28)20-19-23(21)25;/h19-20,25H,3-18H2,1-2H3,(H,26,27,28);/q;+1/p-1.
What are the key properties of sodium 2,3-di(nonyl)-4-sulfophenolate?
sodium 2,3-di(nonyl)-4-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 2,3-di(nonyl)-4-sulfophenolate is sourced from PubChem (CID 170846726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).