sodium 1,7-di(tetradecyl)naphthalene-2-sulfonate

C38H63NaO3S — CID 101325187

IUPACsodium 1,7-di(tetradecyl)naphthalene-2-sulfonate
SMILESCCCCCCCCCCCCCCc1ccc2ccc(S(=O)(=O)[O-])c(CCCCCCCCCCCCCC)c2c1.[Na+]
InChIInChI=1S/C38H64O3S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34-29-30-35-31-32-38(42(39,40)41)36(37(35)33-34)28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h29-33H,3-28H2,1-2H3,(H,39,40,41);/q;+1/p-1
InChIKeyIPOYHYVBHUBRLC-UHFFFAOYSA-M
MW622.98 g/mol
LogP9.24
Rot. Bonds27

About sodium 1,7-di(tetradecyl)naphthalene-2-sulfonate

sodium 1,7-di(tetradecyl)naphthalene-2-sulfonate (PubChem CID 101325187) has the molecular formula C38H63NaO3S and a molecular weight of 622.98 g/mol. Its IUPAC name is sodium 1,7-di(tetradecyl)naphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 1,7-di(tetradecyl)naphthalene-2-sulfonate
PubChem CID101325187
Molecular FormulaC38H63NaO3S
Molecular Weight622.98 g/mol
Exact Mass622.44
IUPAC Namesodium 1,7-di(tetradecyl)naphthalene-2-sulfonate
SMILESCCCCCCCCCCCCCCc1ccc2ccc(S(=O)(=O)[O-])c(CCCCCCCCCCCCCC)c2c1.[Na+]
InChIInChI=1S/C38H64O3S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34-29-30-35-31-32-38(42(39,40)41)36(37(35)33-34)28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h29-33H,3-28H2,1-2H3,(H,39,40,41);/q;+1/p-1
InChIKeyIPOYHYVBHUBRLC-UHFFFAOYSA-M
XLogP9.24
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.98
LogP ≤ 59.24
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 1,7-di(tridecyl)naphthalene-2-sulfonate
CID 101325166
sodium 1,7-dioctylnaphthalene-2-sulfonate
CID 101325061
barium(2+);bis(1,7-dioctylnaphthalene-2-sulfonate)
CID 101319474
barium(2+);bis(1,6-dihexadecylnaphthalene-2-sulfonate)
CID 101319764
barium(2+);bis(1,6-di(undecyl)naphthalene-2-sulfonate)
CID 101319556
calcium bis(1,6-di(undecyl)naphthalene-2-sulfonate)
CID 101325414
sodium 7-tetradecylnaphthalene-1-sulfonate
CID 101317075
sodium 3,7-di(tridecyl)naphthalene-1-sulfonate
CID 101324398
sodium 1-pentylnaphthalene-2-sulfonate
CID 101315157
calcium bis(3,7-diheptylnaphthalene-1-sulfonate)
CID 101324564
potassium 3,7-di(undecyl)naphthalene-1-sulfonate
CID 101322659
barium(2+);bis(3,7-didodecylnaphthalene-1-sulfonate)
CID 101319113

Frequently Asked Questions

What is the IUPAC name of sodium 1,7-di(tetradecyl)naphthalene-2-sulfonate?
The IUPAC name of sodium 1,7-di(tetradecyl)naphthalene-2-sulfonate (CID 101325187) is sodium 1,7-di(tetradecyl)naphthalene-2-sulfonate.
What is the SMILES notation for sodium 1,7-di(tetradecyl)naphthalene-2-sulfonate?
The canonical SMILES for sodium 1,7-di(tetradecyl)naphthalene-2-sulfonate is CCCCCCCCCCCCCCc1ccc2ccc(S(=O)(=O)[O-])c(CCCCCCCCCCCCCC)c2c1.[Na+].
What is the InChIKey of sodium 1,7-di(tetradecyl)naphthalene-2-sulfonate?
The InChIKey is IPOYHYVBHUBRLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H64O3S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34-29-30-35-31-32-38(42(39,40)41)36(37(35)33-34)28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h29-33H,3-28H2,1-2H3,(H,39,40,41);/q;+1/p-1.
What are the key properties of sodium 1,7-di(tetradecyl)naphthalene-2-sulfonate?
sodium 1,7-di(tetradecyl)naphthalene-2-sulfonate has a molecular weight of 622.98 g/mol, XLogP of 9.24, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,7-di(tetradecyl)naphthalene-2-sulfonate is sourced from PubChem (CID 101325187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).