sodium 3,6-didecylnaphthalene-1-sulfonate

C30H47NaO3S — CID 101324336

IUPACsodium 3,6-didecylnaphthalene-1-sulfonate
SMILESCCCCCCCCCCc1ccc2c(S(=O)(=O)[O-])cc(CCCCCCCCCC)cc2c1.[Na+]
InChIInChI=1S/C30H48O3S.Na/c1-3-5-7-9-11-13-15-17-19-26-21-22-29-28(23-26)24-27(25-30(29)34(31,32)33)20-18-16-14-12-10-8-6-4-2;/h21-25H,3-20H2,1-2H3,(H,31,32,33);/q;+1/p-1
InChIKeyINRNJSNCFZMHHD-UHFFFAOYSA-M
MW510.76 g/mol
LogP6.11
Rot. Bonds19

About sodium 3,6-didecylnaphthalene-1-sulfonate

sodium 3,6-didecylnaphthalene-1-sulfonate (PubChem CID 101324336) has the molecular formula C30H47NaO3S and a molecular weight of 510.76 g/mol. Its IUPAC name is sodium 3,6-didecylnaphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 3,6-didecylnaphthalene-1-sulfonate
PubChem CID101324336
Molecular FormulaC30H47NaO3S
Molecular Weight510.76 g/mol
Exact Mass510.31
IUPAC Namesodium 3,6-didecylnaphthalene-1-sulfonate
SMILESCCCCCCCCCCc1ccc2c(S(=O)(=O)[O-])cc(CCCCCCCCCC)cc2c1.[Na+]
InChIInChI=1S/C30H48O3S.Na/c1-3-5-7-9-11-13-15-17-19-26-21-22-29-28(23-26)24-27(25-30(29)34(31,32)33)20-18-16-14-12-10-8-6-4-2;/h21-25H,3-20H2,1-2H3,(H,31,32,33);/q;+1/p-1
InChIKeyINRNJSNCFZMHHD-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

calcium bis(3,6-di(nonyl)naphthalene-1-sulfonate)
CID 101324601
calcium bis(3,6-di(undecyl)naphthalene-1-sulfonate)
CID 101324641
sodium 3,6-dibutylnaphthalene-1-sulfonate
CID 23662405
sodium 3,7-di(tridecyl)naphthalene-1-sulfonate
CID 101324398
calcium bis(3,7-dihexylnaphthalene-1-sulfonate)
CID 101324543
barium(2+);bis(3,7-didodecylnaphthalene-1-sulfonate)
CID 101319113
barium(2+);bis(3,7-di(heptadecyl)naphthalene-1-sulfonate)
CID 101319317
potassium 3,7-di(undecyl)naphthalene-1-sulfonate
CID 101322659
calcium bis(3,7-diheptylnaphthalene-1-sulfonate)
CID 101324564
calcium bis(3-decylnaphthalene-1-sulfonate)
CID 101317390
calcium bis(1,6-di(undecyl)naphthalene-2-sulfonate)
CID 101325414
barium(2+);bis(1,6-dihexadecylnaphthalene-2-sulfonate)
CID 101319764

Frequently Asked Questions

What is the IUPAC name of sodium 3,6-didecylnaphthalene-1-sulfonate?
The IUPAC name of sodium 3,6-didecylnaphthalene-1-sulfonate (CID 101324336) is sodium 3,6-didecylnaphthalene-1-sulfonate.
What is the SMILES notation for sodium 3,6-didecylnaphthalene-1-sulfonate?
The canonical SMILES for sodium 3,6-didecylnaphthalene-1-sulfonate is CCCCCCCCCCc1ccc2c(S(=O)(=O)[O-])cc(CCCCCCCCCC)cc2c1.[Na+].
What is the InChIKey of sodium 3,6-didecylnaphthalene-1-sulfonate?
The InChIKey is INRNJSNCFZMHHD-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H48O3S.Na/c1-3-5-7-9-11-13-15-17-19-26-21-22-29-28(23-26)24-27(25-30(29)34(31,32)33)20-18-16-14-12-10-8-6-4-2;/h21-25H,3-20H2,1-2H3,(H,31,32,33);/q;+1/p-1.
What are the key properties of sodium 3,6-didecylnaphthalene-1-sulfonate?
sodium 3,6-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 3,6-didecylnaphthalene-1-sulfonate is sourced from PubChem (CID 101324336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).