3,7-di(tetradecyl)naphthalene-1-sulfonic acid

C38H64O3S — CID 101319195

IUPAC3,7-di(tetradecyl)naphthalene-1-sulfonic acid
SMILESCCCCCCCCCCCCCCc1cc(S(=O)(=O)O)c2cc(CCCCCCCCCCCCCC)ccc2c1
InChIInChI=1S/C38H64O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34-29-30-36-31-35(33-38(37(36)32-34)42(39,40)41)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-33H,3-28H2,1-2H3,(H,39,40,41)
InChIKeyLVUMSNLSYPSHRI-UHFFFAOYSA-N
MW600.99 g/mol
LogP12.57
Rot. Bonds27

About 3,7-di(tetradecyl)naphthalene-1-sulfonic acid

3,7-di(tetradecyl)naphthalene-1-sulfonic acid (PubChem CID 101319195) has the molecular formula C38H64O3S and a molecular weight of 600.99 g/mol. Its IUPAC name is 3,7-di(tetradecyl)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name3,7-di(tetradecyl)naphthalene-1-sulfonic acid
PubChem CID101319195
Molecular FormulaC38H64O3S
Molecular Weight600.99 g/mol
Exact Mass600.46
IUPAC Name3,7-di(tetradecyl)naphthalene-1-sulfonic acid
SMILESCCCCCCCCCCCCCCc1cc(S(=O)(=O)O)c2cc(CCCCCCCCCCCCCC)ccc2c1
InChIInChI=1S/C38H64O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34-29-30-36-31-35(33-38(37(36)32-34)42(39,40)41)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-33H,3-28H2,1-2H3,(H,39,40,41)
InChIKeyLVUMSNLSYPSHRI-UHFFFAOYSA-N
XLogP12.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.99
LogP ≤ 512.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

barium(2+);bis(3,7-didodecylnaphthalene-1-sulfonate)
CID 101319113
calcium bis(3,7-dihexylnaphthalene-1-sulfonate)
CID 101324543
barium(2+);bis(3,7-di(heptadecyl)naphthalene-1-sulfonate)
CID 101319317
sodium 3,7-di(tridecyl)naphthalene-1-sulfonate
CID 101324398
calcium bis(3,7-diheptylnaphthalene-1-sulfonate)
CID 101324564
potassium 3,7-di(undecyl)naphthalene-1-sulfonate
CID 101322659
4,6-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319657
3,6-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319649
3,7-di(heptadecyl)naphthalene-2-sulfonic acid
CID 101319819
6-pentylnaphthalene-1-sulfonic acid
CID 101315005
6-tridecylnaphthalene-2-sulfonic acid
CID 101315100
3,6-dipropylnaphthalene-1-sulfonic acid
CID 101322452

Frequently Asked Questions

What is the IUPAC name of 3,7-di(tetradecyl)naphthalene-1-sulfonic acid?
The IUPAC name of 3,7-di(tetradecyl)naphthalene-1-sulfonic acid (CID 101319195) is 3,7-di(tetradecyl)naphthalene-1-sulfonic acid.
What is the SMILES notation for 3,7-di(tetradecyl)naphthalene-1-sulfonic acid?
The canonical SMILES for 3,7-di(tetradecyl)naphthalene-1-sulfonic acid is CCCCCCCCCCCCCCc1cc(S(=O)(=O)O)c2cc(CCCCCCCCCCCCCC)ccc2c1.
What is the InChIKey of 3,7-di(tetradecyl)naphthalene-1-sulfonic acid?
The InChIKey is LVUMSNLSYPSHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H64O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34-29-30-36-31-35(33-38(37(36)32-34)42(39,40)41)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-33H,3-28H2,1-2H3,(H,39,40,41).
What are the key properties of 3,7-di(tetradecyl)naphthalene-1-sulfonic acid?
3,7-di(tetradecyl)naphthalene-1-sulfonic acid has a molecular weight of 600.99 g/mol, XLogP of 12.57, 27 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-di(tetradecyl)naphthalene-1-sulfonic acid is sourced from PubChem (CID 101319195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).