sodium 4,7-didodecylnaphthalene-1-sulfonate

C34H55NaO3S — CID 101324381

IUPACsodium 4,7-didodecylnaphthalene-1-sulfonate
SMILESCCCCCCCCCCCCc1ccc2c(CCCCCCCCCCCC)ccc(S(=O)(=O)[O-])c2c1.[Na+]
InChIInChI=1S/C34H56O3S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-30-25-27-32-31(26-28-34(33(32)29-30)38(35,36)37)24-22-20-18-16-14-12-10-8-6-4-2;/h25-29H,3-24H2,1-2H3,(H,35,36,37);/q;+1/p-1
InChIKeyWMLHNPDQWXYUGB-UHFFFAOYSA-M
MW566.87 g/mol
LogP7.67
Rot. Bonds23

About sodium 4,7-didodecylnaphthalene-1-sulfonate

sodium 4,7-didodecylnaphthalene-1-sulfonate (PubChem CID 101324381) has the molecular formula C34H55NaO3S and a molecular weight of 566.87 g/mol. Its IUPAC name is sodium 4,7-didodecylnaphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 4,7-didodecylnaphthalene-1-sulfonate
PubChem CID101324381
Molecular FormulaC34H55NaO3S
Molecular Weight566.87 g/mol
Exact Mass566.38
IUPAC Namesodium 4,7-didodecylnaphthalene-1-sulfonate
SMILESCCCCCCCCCCCCc1ccc2c(CCCCCCCCCCCC)ccc(S(=O)(=O)[O-])c2c1.[Na+]
InChIInChI=1S/C34H56O3S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-30-25-27-32-31(26-28-34(33(32)29-30)38(35,36)37)24-22-20-18-16-14-12-10-8-6-4-2;/h25-29H,3-24H2,1-2H3,(H,35,36,37);/q;+1/p-1
InChIKeyWMLHNPDQWXYUGB-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

sodium 4,7-di(tridecyl)naphthalene-1-sulfonate
CID 101324402
barium(2+);bis(4,7-di(tetradecyl)naphthalene-1-sulfonate)
CID 101319202
barium(2+);bis(4,6-di(tetradecyl)naphthalene-1-sulfonate)
CID 101319200
sodium 4-tridecylnaphthalene-1-sulfonate
CID 101317059
calcium bis(4,7-dipropylnaphthalene-1-sulfonate)
CID 101324485
potassium 4-octylnaphthalene-1-sulfonate
CID 101317175
calcium bis(4-nonylnaphthalene-1-sulfonate)
CID 101317377
calcium bis(5,7-dioctylnaphthalene-1-sulfonate)
CID 101324591
potassium 5,7-di(nonyl)naphthalene-1-sulfonate
CID 101322624
sodium 1,7-dioctylnaphthalene-2-sulfonate
CID 101325061
sodium 1,7-di(tridecyl)naphthalene-2-sulfonate
CID 101325166
sodium 1,7-di(tetradecyl)naphthalene-2-sulfonate
CID 101325187

Frequently Asked Questions

What is the IUPAC name of sodium 4,7-didodecylnaphthalene-1-sulfonate?
The IUPAC name of sodium 4,7-didodecylnaphthalene-1-sulfonate (CID 101324381) is sodium 4,7-didodecylnaphthalene-1-sulfonate.
What is the SMILES notation for sodium 4,7-didodecylnaphthalene-1-sulfonate?
The canonical SMILES for sodium 4,7-didodecylnaphthalene-1-sulfonate is CCCCCCCCCCCCc1ccc2c(CCCCCCCCCCCC)ccc(S(=O)(=O)[O-])c2c1.[Na+].
What is the InChIKey of sodium 4,7-didodecylnaphthalene-1-sulfonate?
The InChIKey is WMLHNPDQWXYUGB-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H56O3S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-30-25-27-32-31(26-28-34(33(32)29-30)38(35,36)37)24-22-20-18-16-14-12-10-8-6-4-2;/h25-29H,3-24H2,1-2H3,(H,35,36,37);/q;+1/p-1.
What are the key properties of sodium 4,7-didodecylnaphthalene-1-sulfonate?
sodium 4,7-didodecylnaphthalene-1-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 4,7-didodecylnaphthalene-1-sulfonate is sourced from PubChem (CID 101324381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).