sodium 5,6-dihexylnaphthalene-2-sulfonate

C22H31NaO3S — CID 101325030

IUPACsodium 5,6-dihexylnaphthalene-2-sulfonate
SMILESCCCCCCc1ccc2cc(S(=O)(=O)[O-])ccc2c1CCCCCC.[Na+]
InChIInChI=1S/C22H32O3S.Na/c1-3-5-7-9-11-18-13-14-19-17-20(26(23,24)25)15-16-22(19)21(18)12-10-8-6-4-2;/h13-17H,3-12H2,1-2H3,(H,23,24,25);/q;+1/p-1
InChIKeyJAUIZIKVSDBSPG-UHFFFAOYSA-M
MW398.54 g/mol
LogP2.99
Rot. Bonds11

About sodium 5,6-dihexylnaphthalene-2-sulfonate

sodium 5,6-dihexylnaphthalene-2-sulfonate (PubChem CID 101325030) has the molecular formula C22H31NaO3S and a molecular weight of 398.54 g/mol. Its IUPAC name is sodium 5,6-dihexylnaphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 5,6-dihexylnaphthalene-2-sulfonate
PubChem CID101325030
Molecular FormulaC22H31NaO3S
Molecular Weight398.54 g/mol
Exact Mass398.19
IUPAC Namesodium 5,6-dihexylnaphthalene-2-sulfonate
SMILESCCCCCCc1ccc2cc(S(=O)(=O)[O-])ccc2c1CCCCCC.[Na+]
InChIInChI=1S/C22H32O3S.Na/c1-3-5-7-9-11-18-13-14-19-17-20(26(23,24)25)15-16-22(19)21(18)12-10-8-6-4-2;/h13-17H,3-12H2,1-2H3,(H,23,24,25);/q;+1/p-1
InChIKeyJAUIZIKVSDBSPG-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

sodium 5,6-dioctylnaphthalene-2-sulfonate
CID 101325072
calcium bis(5,6-di(tetradecyl)naphthalene-2-sulfonate)
CID 101325489
potassium 5,6-di(tetradecyl)naphthalene-2-sulfonate
CID 101324151
potassium 5,6-dibutylnaphthalene-2-sulfonate
CID 101323916
potassium 7,8-didodecylnaphthalene-2-sulfonate
CID 101324114
5,6-di(pentadecyl)naphthalene-2-sulfonic acid
CID 101319747
5,6-di(undecyl)naphthalene-2-sulfonic acid
CID 101319581
5,6-di(heptadecyl)naphthalene-2-sulfonic acid
CID 101319831
CID 101310112
CID 101310112
potassium 5-tetradecylnaphthalene-2-sulfonate
CID 101317264
potassium 6,7-di(undecyl)naphthalene-2-sulfonate
CID 101324091
barium(2+);bis(5,8-didodecylnaphthalene-2-sulfonate)
CID 101319624

Frequently Asked Questions

What is the IUPAC name of sodium 5,6-dihexylnaphthalene-2-sulfonate?
The IUPAC name of sodium 5,6-dihexylnaphthalene-2-sulfonate (CID 101325030) is sodium 5,6-dihexylnaphthalene-2-sulfonate.
What is the SMILES notation for sodium 5,6-dihexylnaphthalene-2-sulfonate?
The canonical SMILES for sodium 5,6-dihexylnaphthalene-2-sulfonate is CCCCCCc1ccc2cc(S(=O)(=O)[O-])ccc2c1CCCCCC.[Na+].
What is the InChIKey of sodium 5,6-dihexylnaphthalene-2-sulfonate?
The InChIKey is JAUIZIKVSDBSPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H32O3S.Na/c1-3-5-7-9-11-18-13-14-19-17-20(26(23,24)25)15-16-22(19)21(18)12-10-8-6-4-2;/h13-17H,3-12H2,1-2H3,(H,23,24,25);/q;+1/p-1.
What are the key properties of sodium 5,6-dihexylnaphthalene-2-sulfonate?
sodium 5,6-dihexylnaphthalene-2-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 5,6-dihexylnaphthalene-2-sulfonate is sourced from PubChem (CID 101325030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).