sodium 2-dodecyl-3-(2-dodecyl-3-sulfophenoxy)benzenesulfonate

C36H57NaO7S2 — CID 56841880

IUPACsodium 2-dodecyl-3-(2-dodecyl-3-sulfophenoxy)benzenesulfonate
SMILESCCCCCCCCCCCCc1c(Oc2cccc(S(=O)(=O)O)c2CCCCCCCCCCCC)cccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C36H58O7S2.Na/c1-3-5-7-9-11-13-15-17-19-21-25-31-33(27-23-29-35(31)44(37,38)39)43-34-28-24-30-36(45(40,41)42)32(34)26-22-20-18-16-14-12-10-8-6-4-2;/h23-24,27-30H,3-22,25-26H2,1-2H3,(H,37,38,39)(H,40,41,42);/q;+1/p-1
InChIKeyKCNGRVZRDYPLIV-UHFFFAOYSA-M
MW688.97 g/mol
LogP7.56
Rot. Bonds26

About sodium 2-dodecyl-3-(2-dodecyl-3-sulfophenoxy)benzenesulfonate

sodium 2-dodecyl-3-(2-dodecyl-3-sulfophenoxy)benzenesulfonate (PubChem CID 56841880) has the molecular formula C36H57NaO7S2 and a molecular weight of 688.97 g/mol. Its IUPAC name is sodium 2-dodecyl-3-(2-dodecyl-3-sulfophenoxy)benzenesulfonate.

Molecular Properties

Compound Namesodium 2-dodecyl-3-(2-dodecyl-3-sulfophenoxy)benzenesulfonate
PubChem CID56841880
Molecular FormulaC36H57NaO7S2
Molecular Weight688.97 g/mol
Exact Mass688.34
IUPAC Namesodium 2-dodecyl-3-(2-dodecyl-3-sulfophenoxy)benzenesulfonate
SMILESCCCCCCCCCCCCc1c(Oc2cccc(S(=O)(=O)O)c2CCCCCCCCCCCC)cccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C36H58O7S2.Na/c1-3-5-7-9-11-13-15-17-19-21-25-31-33(27-23-29-35(31)44(37,38)39)43-34-28-24-30-36(45(40,41)42)32(34)26-22-20-18-16-14-12-10-8-6-4-2;/h23-24,27-30H,3-22,25-26H2,1-2H3,(H,37,38,39)(H,40,41,42);/q;+1/p-1
InChIKeyKCNGRVZRDYPLIV-UHFFFAOYSA-M
XLogP7.56
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.97
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of sodium 2-dodecyl-3-(2-dodecyl-3-sulfophenoxy)benzenesulfonate?
The IUPAC name of sodium 2-dodecyl-3-(2-dodecyl-3-sulfophenoxy)benzenesulfonate (CID 56841880) is sodium 2-dodecyl-3-(2-dodecyl-3-sulfophenoxy)benzenesulfonate.
What is the SMILES notation for sodium 2-dodecyl-3-(2-dodecyl-3-sulfophenoxy)benzenesulfonate?
The canonical SMILES for sodium 2-dodecyl-3-(2-dodecyl-3-sulfophenoxy)benzenesulfonate is CCCCCCCCCCCCc1c(Oc2cccc(S(=O)(=O)O)c2CCCCCCCCCCCC)cccc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-dodecyl-3-(2-dodecyl-3-sulfophenoxy)benzenesulfonate?
The InChIKey is KCNGRVZRDYPLIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H58O7S2.Na/c1-3-5-7-9-11-13-15-17-19-21-25-31-33(27-23-29-35(31)44(37,38)39)43-34-28-24-30-36(45(40,41)42)32(34)26-22-20-18-16-14-12-10-8-6-4-2;/h23-24,27-30H,3-22,25-26H2,1-2H3,(H,37,38,39)(H,40,41,42);/q;+1/p-1.
What are the key properties of sodium 2-dodecyl-3-(2-dodecyl-3-sulfophenoxy)benzenesulfonate?
sodium 2-dodecyl-3-(2-dodecyl-3-sulfophenoxy)benzenesulfonate has a molecular weight of 688.97 g/mol, XLogP of 7.56, 26 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-dodecyl-3-(2-dodecyl-3-sulfophenoxy)benzenesulfonate is sourced from PubChem (CID 56841880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).