sodium 5,7-dipentylnaphthalene-2-sulfonate

C20H27NaO3S — CID 101325010

IUPACsodium 5,7-dipentylnaphthalene-2-sulfonate
SMILESCCCCCc1cc(CCCCC)c2ccc(S(=O)(=O)[O-])cc2c1.[Na+]
InChIInChI=1S/C20H28O3S.Na/c1-3-5-7-9-16-13-17(10-8-6-4-2)20-12-11-19(24(21,22)23)15-18(20)14-16;/h11-15H,3-10H2,1-2H3,(H,21,22,23);/q;+1/p-1
InChIKeyFRCVSSDVQGTJNP-UHFFFAOYSA-M
MW370.49 g/mol
LogP2.21
Rot. Bonds9

About sodium 5,7-dipentylnaphthalene-2-sulfonate

sodium 5,7-dipentylnaphthalene-2-sulfonate (PubChem CID 101325010) has the molecular formula C20H27NaO3S and a molecular weight of 370.49 g/mol. Its IUPAC name is sodium 5,7-dipentylnaphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 5,7-dipentylnaphthalene-2-sulfonate
PubChem CID101325010
Molecular FormulaC20H27NaO3S
Molecular Weight370.49 g/mol
Exact Mass370.16
IUPAC Namesodium 5,7-dipentylnaphthalene-2-sulfonate
SMILESCCCCCc1cc(CCCCC)c2ccc(S(=O)(=O)[O-])cc2c1.[Na+]
InChIInChI=1S/C20H28O3S.Na/c1-3-5-7-9-16-13-17(10-8-6-4-2)20-12-11-19(24(21,22)23)15-18(20)14-16;/h11-15H,3-10H2,1-2H3,(H,21,22,23);/q;+1/p-1
InChIKeyFRCVSSDVQGTJNP-UHFFFAOYSA-M
XLogP2.21
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 52.21
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

potassium 4,7-diheptylnaphthalene-2-sulfonate
CID 101324002
barium(2+);bis(6,8-dioctylnaphthalene-2-sulfonate)
CID 101319504
potassium 6,8-di(tetradecyl)naphthalene-2-sulfonate
CID 101324155
potassium 6,8-dibutylnaphthalene-2-sulfonate
CID 101323922
sodium 4,6-dihexylnaphthalene-2-sulfonate
CID 101325027
4,7-dipentylnaphthalene-2-sulfonic acid
CID 101323953
potassium 5-tetradecylnaphthalene-2-sulfonate
CID 101317264
calcium bis(4,6-dipentylnaphthalene-2-sulfonate)
CID 101325300
barium(2+);bis(4,6-dioctadecylnaphthalene-2-sulfonate)
CID 101319866
sodium 5,6-dioctylnaphthalene-2-sulfonate
CID 101325072
sodium 5,6-dihexylnaphthalene-2-sulfonate
CID 101325030
sodium 3,6-didecylnaphthalene-1-sulfonate
CID 101324336

Frequently Asked Questions

What is the IUPAC name of sodium 5,7-dipentylnaphthalene-2-sulfonate?
The IUPAC name of sodium 5,7-dipentylnaphthalene-2-sulfonate (CID 101325010) is sodium 5,7-dipentylnaphthalene-2-sulfonate.
What is the SMILES notation for sodium 5,7-dipentylnaphthalene-2-sulfonate?
The canonical SMILES for sodium 5,7-dipentylnaphthalene-2-sulfonate is CCCCCc1cc(CCCCC)c2ccc(S(=O)(=O)[O-])cc2c1.[Na+].
What is the InChIKey of sodium 5,7-dipentylnaphthalene-2-sulfonate?
The InChIKey is FRCVSSDVQGTJNP-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H28O3S.Na/c1-3-5-7-9-16-13-17(10-8-6-4-2)20-12-11-19(24(21,22)23)15-18(20)14-16;/h11-15H,3-10H2,1-2H3,(H,21,22,23);/q;+1/p-1.
What are the key properties of sodium 5,7-dipentylnaphthalene-2-sulfonate?
sodium 5,7-dipentylnaphthalene-2-sulfonate has a molecular weight of 370.49 g/mol, XLogP of 2.21, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5,7-dipentylnaphthalene-2-sulfonate is sourced from PubChem (CID 101325010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).