tetracosyl naphthalene-1-sulfonate

C34H56O3S — CID 158617627

IUPACtetracosyl naphthalene-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C34H56O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-31-37-38(35,36)34-30-26-28-32-27-23-24-29-33(32)34/h23-24,26-30H,2-22,25,31H2,1H3
InChIKeyHXOVARWUHHUGOL-UHFFFAOYSA-N
MW544.89 g/mol
LogP11.15
Rot. Bonds25

About tetracosyl naphthalene-1-sulfonate

tetracosyl naphthalene-1-sulfonate (PubChem CID 158617627) has the molecular formula C34H56O3S and a molecular weight of 544.89 g/mol. Its IUPAC name is tetracosyl naphthalene-1-sulfonate.

Molecular Properties

Compound Nametetracosyl naphthalene-1-sulfonate
PubChem CID158617627
Molecular FormulaC34H56O3S
Molecular Weight544.89 g/mol
Exact Mass544.40
IUPAC Nametetracosyl naphthalene-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C34H56O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-31-37-38(35,36)34-30-26-28-32-27-23-24-29-33(32)34/h23-24,26-30H,2-22,25,31H2,1H3
InChIKeyHXOVARWUHHUGOL-UHFFFAOYSA-N
XLogP11.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.89
LogP ≤ 511.15
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_1', 'substructure': 'N/A'}

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Related Compounds

CID 160937661
CID 160937661
calcium;decyl naphthalene-1-sulfonate;hydride
CID 175405341
calcium;dodecyl naphthalene-1-sulfonate;hydride
CID 173445411
sodium;hydride;octyl naphthalene-1-sulfonate
CID 173042835
calcium;sodium;hydride;nonadecyl naphthalene-1-sulfonate
CID 174802695
CID 57352872
CID 57352872
sodium;butyl naphthalene-1-sulfonate;dodecane
CID 159299814
dioctyl naphthalene-1,2-disulfonate
CID 154410963
tridecyl 2-methylbenzenesulfonate
CID 173454644
hexyl 4-hydroxynaphthalene-1-sulfonate
CID 23325951
octadecyl 2,3-dimethylbenzenesulfonate
CID 57356383
CID 173257865
CID 173257865

Frequently Asked Questions

What is the IUPAC name of tetracosyl naphthalene-1-sulfonate?
The IUPAC name of tetracosyl naphthalene-1-sulfonate (CID 158617627) is tetracosyl naphthalene-1-sulfonate.
What is the SMILES notation for tetracosyl naphthalene-1-sulfonate?
The canonical SMILES for tetracosyl naphthalene-1-sulfonate is CCCCCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of tetracosyl naphthalene-1-sulfonate?
The InChIKey is HXOVARWUHHUGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-31-37-38(35,36)34-30-26-28-32-27-23-24-29-33(32)34/h23-24,26-30H,2-22,25,31H2,1H3.
What are the key properties of tetracosyl naphthalene-1-sulfonate?
tetracosyl naphthalene-1-sulfonate has a molecular weight of 544.89 g/mol, XLogP of 11.15, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetracosyl naphthalene-1-sulfonate is sourced from PubChem (CID 158617627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).