sodium 1-methoxy-8-tetradecylnaphthalene-2-sulfonate

C25H37NaO4S — CID 101310314

IUPACsodium 1-methoxy-8-tetradecylnaphthalene-2-sulfonate
SMILESCCCCCCCCCCCCCCc1cccc2ccc(S(=O)(=O)[O-])c(OC)c12.[Na+]
InChIInChI=1S/C25H38O4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-21-17-15-18-22-19-20-23(30(26,27)28)25(29-2)24(21)22;/h15,17-20H,3-14,16H2,1-2H3,(H,26,27,28);/q;+1/p-1
InChIKeyHWZFUYYGMBPKNI-UHFFFAOYSA-M
MW456.62 g/mol
LogP4.00
Rot. Bonds15

About sodium 1-methoxy-8-tetradecylnaphthalene-2-sulfonate

sodium 1-methoxy-8-tetradecylnaphthalene-2-sulfonate (PubChem CID 101310314) has the molecular formula C25H37NaO4S and a molecular weight of 456.62 g/mol. Its IUPAC name is sodium 1-methoxy-8-tetradecylnaphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 1-methoxy-8-tetradecylnaphthalene-2-sulfonate
PubChem CID101310314
Molecular FormulaC25H37NaO4S
Molecular Weight456.62 g/mol
Exact Mass456.23
IUPAC Namesodium 1-methoxy-8-tetradecylnaphthalene-2-sulfonate
SMILESCCCCCCCCCCCCCCc1cccc2ccc(S(=O)(=O)[O-])c(OC)c12.[Na+]
InChIInChI=1S/C25H38O4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-21-17-15-18-22-19-20-23(30(26,27)28)25(29-2)24(21)22;/h15,17-20H,3-14,16H2,1-2H3,(H,26,27,28);/q;+1/p-1
InChIKeyHWZFUYYGMBPKNI-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

sodium 8-tridecylnaphthalene-1-sulfonate
CID 101317063
sodium 8-hexylnaphthalene-1-sulfonate
CID 101315168
sodium 4,5-didecylnaphthalene-1-sulfonate
CID 101324339
calcium bis(8-decylnaphthalene-1-sulfonate)
CID 101317395
potassium 8-dodecylnaphthalene-1-sulfonate
CID 101317233
potassium 8-heptylnaphthalene-1-sulfonate
CID 101317166
sodium 4,8-dihexylnaphthalene-1-sulfonate
CID 23677798
potassium 4,5-di(tetradecyl)naphthalene-1-sulfonate
CID 101322724
potassium 4,5-di(tridecyl)naphthalene-1-sulfonate
CID 101322703
sodium 3,5-didodecylnaphthalene-2-sulfonate
CID 101325148
calcium bis(2,8-didecylnaphthalene-1-sulfonate)
CID 101324617
barium(2+);bis(3,8-diheptylnaphthalene-2-sulfonate)
CID 101319444

Frequently Asked Questions

What is the IUPAC name of sodium 1-methoxy-8-tetradecylnaphthalene-2-sulfonate?
The IUPAC name of sodium 1-methoxy-8-tetradecylnaphthalene-2-sulfonate (CID 101310314) is sodium 1-methoxy-8-tetradecylnaphthalene-2-sulfonate.
What is the SMILES notation for sodium 1-methoxy-8-tetradecylnaphthalene-2-sulfonate?
The canonical SMILES for sodium 1-methoxy-8-tetradecylnaphthalene-2-sulfonate is CCCCCCCCCCCCCCc1cccc2ccc(S(=O)(=O)[O-])c(OC)c12.[Na+].
What is the InChIKey of sodium 1-methoxy-8-tetradecylnaphthalene-2-sulfonate?
The InChIKey is HWZFUYYGMBPKNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H38O4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-21-17-15-18-22-19-20-23(30(26,27)28)25(29-2)24(21)22;/h15,17-20H,3-14,16H2,1-2H3,(H,26,27,28);/q;+1/p-1.
What are the key properties of sodium 1-methoxy-8-tetradecylnaphthalene-2-sulfonate?
sodium 1-methoxy-8-tetradecylnaphthalene-2-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 1-methoxy-8-tetradecylnaphthalene-2-sulfonate is sourced from PubChem (CID 101310314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).