sodium 1-pentylnaphthalene-2-sulfonate

C15H17NaO3S — CID 101315157

IUPACsodium 1-pentylnaphthalene-2-sulfonate
SMILESCCCCCc1c(S(=O)(=O)[O-])ccc2ccccc12.[Na+]
InChIInChI=1S/C15H18O3S.Na/c1-2-3-4-9-14-13-8-6-5-7-12(13)10-11-15(14)19(16,17)18;/h5-8,10-11H,2-4,9H2,1H3,(H,16,17,18);/q;+1/p-1
InChIKeyKBYQUJJGPBFUQE-UHFFFAOYSA-M
MW300.35 g/mol
LogP0.48
Rot. Bonds5

About sodium 1-pentylnaphthalene-2-sulfonate

sodium 1-pentylnaphthalene-2-sulfonate (PubChem CID 101315157) has the molecular formula C15H17NaO3S and a molecular weight of 300.35 g/mol. Its IUPAC name is sodium 1-pentylnaphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 1-pentylnaphthalene-2-sulfonate
PubChem CID101315157
Molecular FormulaC15H17NaO3S
Molecular Weight300.35 g/mol
Exact Mass300.08
IUPAC Namesodium 1-pentylnaphthalene-2-sulfonate
SMILESCCCCCc1c(S(=O)(=O)[O-])ccc2ccccc12.[Na+]
InChIInChI=1S/C15H18O3S.Na/c1-2-3-4-9-14-13-8-6-5-7-12(13)10-11-15(14)19(16,17)18;/h5-8,10-11H,2-4,9H2,1H3,(H,16,17,18);/q;+1/p-1
InChIKeyKBYQUJJGPBFUQE-UHFFFAOYSA-M
XLogP0.48
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 50.48
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(1-nonylnaphthalene-2-sulfonate)
CID 101317382
potassium 1-butylnaphthalene-2-sulfonate
CID 101317127
sodium 3,4-di(tridecyl)naphthalene-2-sulfonate
CID 101325168
barium(2+);bis(3,4-di(nonyl)naphthalene-2-sulfonate)
CID 15173919
sodium 1,7-di(tridecyl)naphthalene-2-sulfonate
CID 101325166
sodium 1,7-di(tetradecyl)naphthalene-2-sulfonate
CID 101325187
sodium 1,7-dioctylnaphthalene-2-sulfonate
CID 101325061
sodium 1,5-didecylnaphthalene-2-sulfonate
CID 101325101
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
potassium 3,4-dibutylnaphthalene-2-sulfonate
CID 101323901

Frequently Asked Questions

What is the IUPAC name of sodium 1-pentylnaphthalene-2-sulfonate?
The IUPAC name of sodium 1-pentylnaphthalene-2-sulfonate (CID 101315157) is sodium 1-pentylnaphthalene-2-sulfonate.
What is the SMILES notation for sodium 1-pentylnaphthalene-2-sulfonate?
The canonical SMILES for sodium 1-pentylnaphthalene-2-sulfonate is CCCCCc1c(S(=O)(=O)[O-])ccc2ccccc12.[Na+].
What is the InChIKey of sodium 1-pentylnaphthalene-2-sulfonate?
The InChIKey is KBYQUJJGPBFUQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18O3S.Na/c1-2-3-4-9-14-13-8-6-5-7-12(13)10-11-15(14)19(16,17)18;/h5-8,10-11H,2-4,9H2,1H3,(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium 1-pentylnaphthalene-2-sulfonate?
sodium 1-pentylnaphthalene-2-sulfonate has a molecular weight of 300.35 g/mol, XLogP of 0.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-pentylnaphthalene-2-sulfonate is sourced from PubChem (CID 101315157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).