sodium 4,8-dihexylnaphthalene-1-sulfonate

C22H31NaO3S — CID 23677798

IUPACsodium 4,8-dihexylnaphthalene-1-sulfonate
SMILESCCCCCCc1ccc(S(=O)(=O)[O-])c2c(CCCCCC)cccc12.[Na+]
InChIInChI=1S/C22H32O3S.Na/c1-3-5-7-9-12-18-16-17-21(26(23,24)25)22-19(13-10-8-6-4-2)14-11-15-20(18)22;/h11,14-17H,3-10,12-13H2,1-2H3,(H,23,24,25);/q;+1/p-1
InChIKeyGIOCYBOFWDCQFB-UHFFFAOYSA-M
MW398.54 g/mol
LogP2.99
Rot. Bonds11

About sodium 4,8-dihexylnaphthalene-1-sulfonate

sodium 4,8-dihexylnaphthalene-1-sulfonate (PubChem CID 23677798) has the molecular formula C22H31NaO3S and a molecular weight of 398.54 g/mol. Its IUPAC name is sodium 4,8-dihexylnaphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 4,8-dihexylnaphthalene-1-sulfonate
PubChem CID23677798
Molecular FormulaC22H31NaO3S
Molecular Weight398.54 g/mol
Exact Mass398.19
IUPAC Namesodium 4,8-dihexylnaphthalene-1-sulfonate
SMILESCCCCCCc1ccc(S(=O)(=O)[O-])c2c(CCCCCC)cccc12.[Na+]
InChIInChI=1S/C22H32O3S.Na/c1-3-5-7-9-12-18-16-17-21(26(23,24)25)22-19(13-10-8-6-4-2)14-11-15-20(18)22;/h11,14-17H,3-10,12-13H2,1-2H3,(H,23,24,25);/q;+1/p-1
InChIKeyGIOCYBOFWDCQFB-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

calcium bis(5,8-di(tetradecyl)naphthalene-1-sulfonate)
CID 101324713
sodium 4,5-didecylnaphthalene-1-sulfonate
CID 101324339
calcium bis(5,8-dipentylnaphthalene-1-sulfonate)
CID 101324530
potassium 4,5-di(tetradecyl)naphthalene-1-sulfonate
CID 101322724
potassium 4,5-di(tridecyl)naphthalene-1-sulfonate
CID 101322703
calcium bis(5,8-dibutylnaphthalene-1-sulfonate)
CID 101324509
sodium 4-tridecylnaphthalene-1-sulfonate
CID 101317059
sodium 8-tridecylnaphthalene-1-sulfonate
CID 101317063
sodium 8-hexylnaphthalene-1-sulfonate
CID 101315168
sodium 1,5-didecylnaphthalene-2-sulfonate
CID 101325101
calcium bis(4-nonylnaphthalene-1-sulfonate)
CID 101317377
4,8-dipentylnaphthalene-1-sulfonic acid
CID 101322532

Frequently Asked Questions

What is the IUPAC name of sodium 4,8-dihexylnaphthalene-1-sulfonate?
The IUPAC name of sodium 4,8-dihexylnaphthalene-1-sulfonate (CID 23677798) is sodium 4,8-dihexylnaphthalene-1-sulfonate.
What is the SMILES notation for sodium 4,8-dihexylnaphthalene-1-sulfonate?
The canonical SMILES for sodium 4,8-dihexylnaphthalene-1-sulfonate is CCCCCCc1ccc(S(=O)(=O)[O-])c2c(CCCCCC)cccc12.[Na+].
What is the InChIKey of sodium 4,8-dihexylnaphthalene-1-sulfonate?
The InChIKey is GIOCYBOFWDCQFB-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H32O3S.Na/c1-3-5-7-9-12-18-16-17-21(26(23,24)25)22-19(13-10-8-6-4-2)14-11-15-20(18)22;/h11,14-17H,3-10,12-13H2,1-2H3,(H,23,24,25);/q;+1/p-1.
What are the key properties of sodium 4,8-dihexylnaphthalene-1-sulfonate?
sodium 4,8-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 4,8-dihexylnaphthalene-1-sulfonate is sourced from PubChem (CID 23677798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).