sodium 8-methoxy-6-tetradecylnaphthalene-1-sulfonate

C25H37NaO4S — CID 101310384

IUPACsodium 8-methoxy-6-tetradecylnaphthalene-1-sulfonate
SMILESCCCCCCCCCCCCCCc1cc(OC)c2c(S(=O)(=O)[O-])cccc2c1.[Na+]
InChIInChI=1S/C25H38O4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-21-19-22-17-15-18-24(30(26,27)28)25(22)23(20-21)29-2;/h15,17-20H,3-14,16H2,1-2H3,(H,26,27,28);/q;+1/p-1
InChIKeyIKAMVKAYQPISJT-UHFFFAOYSA-M
MW456.62 g/mol
LogP4.00
Rot. Bonds15

About sodium 8-methoxy-6-tetradecylnaphthalene-1-sulfonate

sodium 8-methoxy-6-tetradecylnaphthalene-1-sulfonate (PubChem CID 101310384) has the molecular formula C25H37NaO4S and a molecular weight of 456.62 g/mol. Its IUPAC name is sodium 8-methoxy-6-tetradecylnaphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 8-methoxy-6-tetradecylnaphthalene-1-sulfonate
PubChem CID101310384
Molecular FormulaC25H37NaO4S
Molecular Weight456.62 g/mol
Exact Mass456.23
IUPAC Namesodium 8-methoxy-6-tetradecylnaphthalene-1-sulfonate
SMILESCCCCCCCCCCCCCCc1cc(OC)c2c(S(=O)(=O)[O-])cccc2c1.[Na+]
InChIInChI=1S/C25H38O4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-21-19-22-17-15-18-24(30(26,27)28)25(22)23(20-21)29-2;/h15,17-20H,3-14,16H2,1-2H3,(H,26,27,28);/q;+1/p-1
InChIKeyIKAMVKAYQPISJT-UHFFFAOYSA-M
XLogP4.00
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6,8-dihexylnaphthalene-1-sulfonate
CID 101322564
barium(2+);bis(6,8-dioctadecylnaphthalene-1-sulfonate)
CID 101319378
calcium bis(6,8-didecylnaphthalene-1-sulfonate)
CID 101324631
potassium 6,8-didodecylnaphthalene-1-sulfonate
CID 101322690
calcium bis(3,8-dihexylnaphthalene-1-sulfonate)
CID 101324544
potassium 3,8-di(tridecyl)naphthalene-1-sulfonate
CID 101322702
barium(2+);bis(3,8-di(heptadecyl)naphthalene-1-sulfonate)
CID 101319319
sodium 7-tetradecylnaphthalene-1-sulfonate
CID 101317075
sodium 8-hexylnaphthalene-1-sulfonate
CID 101315168
sodium 8-tridecylnaphthalene-1-sulfonate
CID 101317063
calcium bis(3-decylnaphthalene-1-sulfonate)
CID 101317390
calcium bis(8-decylnaphthalene-1-sulfonate)
CID 101317395

Frequently Asked Questions

What is the IUPAC name of sodium 8-methoxy-6-tetradecylnaphthalene-1-sulfonate?
The IUPAC name of sodium 8-methoxy-6-tetradecylnaphthalene-1-sulfonate (CID 101310384) is sodium 8-methoxy-6-tetradecylnaphthalene-1-sulfonate.
What is the SMILES notation for sodium 8-methoxy-6-tetradecylnaphthalene-1-sulfonate?
The canonical SMILES for sodium 8-methoxy-6-tetradecylnaphthalene-1-sulfonate is CCCCCCCCCCCCCCc1cc(OC)c2c(S(=O)(=O)[O-])cccc2c1.[Na+].
What is the InChIKey of sodium 8-methoxy-6-tetradecylnaphthalene-1-sulfonate?
The InChIKey is IKAMVKAYQPISJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H38O4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-21-19-22-17-15-18-24(30(26,27)28)25(22)23(20-21)29-2;/h15,17-20H,3-14,16H2,1-2H3,(H,26,27,28);/q;+1/p-1.
What are the key properties of sodium 8-methoxy-6-tetradecylnaphthalene-1-sulfonate?
sodium 8-methoxy-6-tetradecylnaphthalene-1-sulfonate has a molecular weight of 456.62 g/mol, XLogP of 4.00, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 8-methoxy-6-tetradecylnaphthalene-1-sulfonate is sourced from PubChem (CID 101310384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).