4,5-di(tetradecyl)naphthalene-1-sulfonic acid

C38H64O3S — CID 101319199

IUPAC4,5-di(tetradecyl)naphthalene-1-sulfonic acid
SMILESCCCCCCCCCCCCCCc1cccc2c(S(=O)(=O)O)ccc(CCCCCCCCCCCCCC)c12
InChIInChI=1S/C38H64O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-34-30-27-31-36-37(42(39,40)41)33-32-35(38(34)36)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,30-33H,3-26,28-29H2,1-2H3,(H,39,40,41)
InChIKeyOWOZXKWYEBGCPN-UHFFFAOYSA-N
MW600.99 g/mol
LogP12.57
Rot. Bonds27

About 4,5-di(tetradecyl)naphthalene-1-sulfonic acid

4,5-di(tetradecyl)naphthalene-1-sulfonic acid (PubChem CID 101319199) has the molecular formula C38H64O3S and a molecular weight of 600.99 g/mol. Its IUPAC name is 4,5-di(tetradecyl)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4,5-di(tetradecyl)naphthalene-1-sulfonic acid
PubChem CID101319199
Molecular FormulaC38H64O3S
Molecular Weight600.99 g/mol
Exact Mass600.46
IUPAC Name4,5-di(tetradecyl)naphthalene-1-sulfonic acid
SMILESCCCCCCCCCCCCCCc1cccc2c(S(=O)(=O)O)ccc(CCCCCCCCCCCCCC)c12
InChIInChI=1S/C38H64O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-34-30-27-31-36-37(42(39,40)41)33-32-35(38(34)36)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,30-33H,3-26,28-29H2,1-2H3,(H,39,40,41)
InChIKeyOWOZXKWYEBGCPN-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

4,5-dibutylnaphthalene-1-sulfonic acid
CID 54390432
4,8-dipentylnaphthalene-1-sulfonic acid
CID 101322532
5,8-dipentylnaphthalene-1-sulfonic acid
CID 101322538
potassium 4,5-di(tridecyl)naphthalene-1-sulfonate
CID 101322703
potassium 4,5-di(tetradecyl)naphthalene-1-sulfonate
CID 101322724
sodium 4,5-didecylnaphthalene-1-sulfonate
CID 101324339
5,6-di(nonyl)naphthalene-1-sulfonic acid
CID 101309956
5,8-di(nonyl)naphthalene-1,2-disulfonic acid
CID 57207242
8-methoxy-4-tetradecylnaphthalene-1-sulfonic acid
CID 101310381
3-octadecylbenzene-1,2-disulfonic acid
CID 18944543
3-octylbenzene-1,2-disulfonic acid
CID 18944592
3-nonylbenzene-1,2-disulfonic acid
CID 18944644

Frequently Asked Questions

What is the IUPAC name of 4,5-di(tetradecyl)naphthalene-1-sulfonic acid?
The IUPAC name of 4,5-di(tetradecyl)naphthalene-1-sulfonic acid (CID 101319199) is 4,5-di(tetradecyl)naphthalene-1-sulfonic acid.
What is the SMILES notation for 4,5-di(tetradecyl)naphthalene-1-sulfonic acid?
The canonical SMILES for 4,5-di(tetradecyl)naphthalene-1-sulfonic acid is CCCCCCCCCCCCCCc1cccc2c(S(=O)(=O)O)ccc(CCCCCCCCCCCCCC)c12.
What is the InChIKey of 4,5-di(tetradecyl)naphthalene-1-sulfonic acid?
The InChIKey is OWOZXKWYEBGCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H64O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-34-30-27-31-36-37(42(39,40)41)33-32-35(38(34)36)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,30-33H,3-26,28-29H2,1-2H3,(H,39,40,41).
What are the key properties of 4,5-di(tetradecyl)naphthalene-1-sulfonic acid?
4,5-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 4,5-di(tetradecyl)naphthalene-1-sulfonic acid is sourced from PubChem (CID 101319199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).