sodium 2,6-dihexylnaphthalene-1-sulfonate

C22H31NaO3S — CID 101324254

IUPACsodium 2,6-dihexylnaphthalene-1-sulfonate
SMILESCCCCCCc1ccc2c(S(=O)(=O)[O-])c(CCCCCC)ccc2c1.[Na+]
InChIInChI=1S/C22H32O3S.Na/c1-3-5-7-9-11-18-13-16-21-20(17-18)15-14-19(12-10-8-6-4-2)22(21)26(23,24)25;/h13-17H,3-12H2,1-2H3,(H,23,24,25);/q;+1/p-1
InChIKeyRYUOLSZGJHEOAM-UHFFFAOYSA-M
MW398.54 g/mol
LogP2.99
Rot. Bonds11

About sodium 2,6-dihexylnaphthalene-1-sulfonate

sodium 2,6-dihexylnaphthalene-1-sulfonate (PubChem CID 101324254) has the molecular formula C22H31NaO3S and a molecular weight of 398.54 g/mol. Its IUPAC name is sodium 2,6-dihexylnaphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 2,6-dihexylnaphthalene-1-sulfonate
PubChem CID101324254
Molecular FormulaC22H31NaO3S
Molecular Weight398.54 g/mol
Exact Mass398.19
IUPAC Namesodium 2,6-dihexylnaphthalene-1-sulfonate
SMILESCCCCCCc1ccc2c(S(=O)(=O)[O-])c(CCCCCC)ccc2c1.[Na+]
InChIInChI=1S/C22H32O3S.Na/c1-3-5-7-9-11-18-13-16-21-20(17-18)15-14-19(12-10-8-6-4-2)22(21)26(23,24)25;/h13-17H,3-12H2,1-2H3,(H,23,24,25);/q;+1/p-1
InChIKeyRYUOLSZGJHEOAM-UHFFFAOYSA-M
XLogP2.99
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 52.99
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(2,6-di(undecyl)naphthalene-1-sulfonate)
CID 101319062
barium(2+);bis(2,6-di(heptadecyl)naphthalene-1-sulfonate)
CID 101319305
sodium 2,7-di(tetradecyl)naphthalene-1-sulfonate
CID 101324414
barium(2+);bis(2,7-dioctadecylnaphthalene-1-sulfonate)
CID 101319348
calcium bis(2,7-didecylnaphthalene-1-sulfonate)
CID 101324616
sodium;2,6-didodecylnaphthalene-1-sulfonic acid;hydride
CID 173287771
sodium 2-docosylnaphthalene-1-sulfonate
CID 23675364
cobalt(2+);bis(2-dodecylnaphthalene-1-sulfonate)
CID 21277425
sodium 4,6-dihexylnaphthalene-2-sulfonate
CID 101325027
sodium 3,7-di(tridecyl)naphthalene-1-sulfonate
CID 101324398
barium(2+);bis(4,6-dioctadecylnaphthalene-2-sulfonate)
CID 101319866
sodium 4,7-di(tridecyl)naphthalene-1-sulfonate
CID 101324402

Frequently Asked Questions

What is the IUPAC name of sodium 2,6-dihexylnaphthalene-1-sulfonate?
The IUPAC name of sodium 2,6-dihexylnaphthalene-1-sulfonate (CID 101324254) is sodium 2,6-dihexylnaphthalene-1-sulfonate.
What is the SMILES notation for sodium 2,6-dihexylnaphthalene-1-sulfonate?
The canonical SMILES for sodium 2,6-dihexylnaphthalene-1-sulfonate is CCCCCCc1ccc2c(S(=O)(=O)[O-])c(CCCCCC)ccc2c1.[Na+].
What is the InChIKey of sodium 2,6-dihexylnaphthalene-1-sulfonate?
The InChIKey is RYUOLSZGJHEOAM-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H32O3S.Na/c1-3-5-7-9-11-18-13-16-21-20(17-18)15-14-19(12-10-8-6-4-2)22(21)26(23,24)25;/h13-17H,3-12H2,1-2H3,(H,23,24,25);/q;+1/p-1.
What are the key properties of sodium 2,6-dihexylnaphthalene-1-sulfonate?
sodium 2,6-dihexylnaphthalene-1-sulfonate has a molecular weight of 398.54 g/mol, XLogP of 2.99, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,6-dihexylnaphthalene-1-sulfonate is sourced from PubChem (CID 101324254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).