sodium 5,6-didecylnaphthalene-1-sulfonate

C30H47NaO3S — CID 101324343

IUPACsodium 5,6-didecylnaphthalene-1-sulfonate
SMILESCCCCCCCCCCc1ccc2c(S(=O)(=O)[O-])cccc2c1CCCCCCCCCC.[Na+]
InChIInChI=1S/C30H48O3S.Na/c1-3-5-7-9-11-13-15-17-20-26-24-25-29-28(22-19-23-30(29)34(31,32)33)27(26)21-18-16-14-12-10-8-6-4-2;/h19,22-25H,3-18,20-21H2,1-2H3,(H,31,32,33);/q;+1/p-1
InChIKeyQQXKKSLFQSEGKR-UHFFFAOYSA-M
MW510.76 g/mol
LogP6.11
Rot. Bonds19

About sodium 5,6-didecylnaphthalene-1-sulfonate

sodium 5,6-didecylnaphthalene-1-sulfonate (PubChem CID 101324343) has the molecular formula C30H47NaO3S and a molecular weight of 510.76 g/mol. Its IUPAC name is sodium 5,6-didecylnaphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 5,6-didecylnaphthalene-1-sulfonate
PubChem CID101324343
Molecular FormulaC30H47NaO3S
Molecular Weight510.76 g/mol
Exact Mass510.31
IUPAC Namesodium 5,6-didecylnaphthalene-1-sulfonate
SMILESCCCCCCCCCCc1ccc2c(S(=O)(=O)[O-])cccc2c1CCCCCCCCCC.[Na+]
InChIInChI=1S/C30H48O3S.Na/c1-3-5-7-9-11-13-15-17-20-26-24-25-29-28(22-19-23-30(29)34(31,32)33)27(26)21-18-16-14-12-10-8-6-4-2;/h19,22-25H,3-18,20-21H2,1-2H3,(H,31,32,33);/q;+1/p-1
InChIKeyQQXKKSLFQSEGKR-UHFFFAOYSA-M
XLogP6.11
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.76
LogP ≤ 56.11
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 5,6-di(tetradecyl)naphthalene-1-sulfonate
CID 101324425
barium(2+);bis(5,6-di(nonyl)naphthalene-1-sulfonate)
CID 101309955
5,6-di(nonyl)naphthalene-1-sulfonic acid
CID 101309956
sodium 2,3-dihexylbenzenesulfonate
CID 122611048
sodium 1,5-didecylnaphthalene-2-sulfonate
CID 101325101
potassium 5-nonylnaphthalene-1-sulfonate
CID 101317189
sodium 4-tridecylnaphthalene-1-sulfonate
CID 101317059
barium(2+);bis(3,4-dioctadecylnaphthalene-1-sulfonate)
CID 101319352
barium(2+);bis(2,3-didodecylbenzenesulfonate)
CID 19806999
potassium 2,3-didodecylbenzenesulfonate
CID 23709137
potassium 1,5-di(tridecyl)naphthalene-2-sulfonate
CID 101324117
barium(2+);bis(1,5-dioctylnaphthalene-2-sulfonate)
CID 101319470

Frequently Asked Questions

What is the IUPAC name of sodium 5,6-didecylnaphthalene-1-sulfonate?
The IUPAC name of sodium 5,6-didecylnaphthalene-1-sulfonate (CID 101324343) is sodium 5,6-didecylnaphthalene-1-sulfonate.
What is the SMILES notation for sodium 5,6-didecylnaphthalene-1-sulfonate?
The canonical SMILES for sodium 5,6-didecylnaphthalene-1-sulfonate is CCCCCCCCCCc1ccc2c(S(=O)(=O)[O-])cccc2c1CCCCCCCCCC.[Na+].
What is the InChIKey of sodium 5,6-didecylnaphthalene-1-sulfonate?
The InChIKey is QQXKKSLFQSEGKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H48O3S.Na/c1-3-5-7-9-11-13-15-17-20-26-24-25-29-28(22-19-23-30(29)34(31,32)33)27(26)21-18-16-14-12-10-8-6-4-2;/h19,22-25H,3-18,20-21H2,1-2H3,(H,31,32,33);/q;+1/p-1.
What are the key properties of sodium 5,6-didecylnaphthalene-1-sulfonate?
sodium 5,6-didecylnaphthalene-1-sulfonate has a molecular weight of 510.76 g/mol, XLogP of 6.11, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5,6-didecylnaphthalene-1-sulfonate is sourced from PubChem (CID 101324343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).