sodium 3,5-didodecylnaphthalene-2-sulfonate

C34H55NaO3S — CID 101325148

IUPACsodium 3,5-didodecylnaphthalene-2-sulfonate
SMILESCCCCCCCCCCCCc1cc2c(CCCCCCCCCCCC)cccc2cc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C34H56O3S.Na/c1-3-5-7-9-11-13-15-17-19-21-24-30-26-23-27-31-29-34(38(35,36)37)32(28-33(30)31)25-22-20-18-16-14-12-10-8-6-4-2;/h23,26-29H,3-22,24-25H2,1-2H3,(H,35,36,37);/q;+1/p-1
InChIKeyLMVHAHOBYRWPRR-UHFFFAOYSA-M
MW566.87 g/mol
LogP7.67
Rot. Bonds23

About sodium 3,5-didodecylnaphthalene-2-sulfonate

sodium 3,5-didodecylnaphthalene-2-sulfonate (PubChem CID 101325148) has the molecular formula C34H55NaO3S and a molecular weight of 566.87 g/mol. Its IUPAC name is sodium 3,5-didodecylnaphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 3,5-didodecylnaphthalene-2-sulfonate
PubChem CID101325148
Molecular FormulaC34H55NaO3S
Molecular Weight566.87 g/mol
Exact Mass566.38
IUPAC Namesodium 3,5-didodecylnaphthalene-2-sulfonate
SMILESCCCCCCCCCCCCc1cc2c(CCCCCCCCCCCC)cccc2cc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C34H56O3S.Na/c1-3-5-7-9-11-13-15-17-19-21-24-30-26-23-27-31-29-34(38(35,36)37)32(28-33(30)31)25-22-20-18-16-14-12-10-8-6-4-2;/h23,26-29H,3-22,24-25H2,1-2H3,(H,35,36,37);/q;+1/p-1
InChIKeyLMVHAHOBYRWPRR-UHFFFAOYSA-M
XLogP7.67
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.87
LogP ≤ 57.67
H-Bond Donors ≤ 50
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

barium(2+);bis(3,8-diheptylnaphthalene-2-sulfonate)
CID 101319444
sodium 3,8-dibutylnaphthalene-2-sulfonate
CID 101324984
calcium bis(3,8-dibutylnaphthalene-2-sulfonate)
CID 101325277
3,5-dihexylnaphthalene-2-sulfonic acid
CID 101319397
zinc bis(6,7-di(nonyl)naphthalene-1-sulfonate)
CID 101310010
calcium bis(6,7-dioctylnaphthalene-1-sulfonate)
CID 101324593
potassium 6,7-dioctylnaphthalene-1-sulfonate
CID 101322605
3,8-didodecylnaphthalene-2-sulfonic acid
CID 101319611
calcium bis(3,8-dipropylnaphthalene-2-sulfonate)
CID 101325256
potassium 5-tetradecylnaphthalene-2-sulfonate
CID 101317264
sodium 8-tridecylnaphthalene-1-sulfonate
CID 101317063
sodium 8-hexylnaphthalene-1-sulfonate
CID 101315168

Frequently Asked Questions

What is the IUPAC name of sodium 3,5-didodecylnaphthalene-2-sulfonate?
The IUPAC name of sodium 3,5-didodecylnaphthalene-2-sulfonate (CID 101325148) is sodium 3,5-didodecylnaphthalene-2-sulfonate.
What is the SMILES notation for sodium 3,5-didodecylnaphthalene-2-sulfonate?
The canonical SMILES for sodium 3,5-didodecylnaphthalene-2-sulfonate is CCCCCCCCCCCCc1cc2c(CCCCCCCCCCCC)cccc2cc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3,5-didodecylnaphthalene-2-sulfonate?
The InChIKey is LMVHAHOBYRWPRR-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H56O3S.Na/c1-3-5-7-9-11-13-15-17-19-21-24-30-26-23-27-31-29-34(38(35,36)37)32(28-33(30)31)25-22-20-18-16-14-12-10-8-6-4-2;/h23,26-29H,3-22,24-25H2,1-2H3,(H,35,36,37);/q;+1/p-1.
What are the key properties of sodium 3,5-didodecylnaphthalene-2-sulfonate?
sodium 3,5-didodecylnaphthalene-2-sulfonate has a molecular weight of 566.87 g/mol, XLogP of 7.67, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,5-didodecylnaphthalene-2-sulfonate is sourced from PubChem (CID 101325148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).