naphthalen-1-yl pentadecane-1-sulfonate

C25H38O3S — CID 87678108

IUPACnaphthalen-1-yl pentadecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCS(=O)(=O)Oc1cccc2ccccc12
InChIInChI=1S/C25H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-29(26,27)28-25-21-17-19-23-18-14-15-20-24(23)25/h14-15,17-21H,2-13,16,22H2,1H3
InChIKeyUHCTXJIVNZXPIL-UHFFFAOYSA-N
MW418.64 g/mol
LogP7.64
Rot. Bonds16

About naphthalen-1-yl pentadecane-1-sulfonate

naphthalen-1-yl pentadecane-1-sulfonate (PubChem CID 87678108) has the molecular formula C25H38O3S and a molecular weight of 418.64 g/mol. Its IUPAC name is naphthalen-1-yl pentadecane-1-sulfonate.

Molecular Properties

Compound Namenaphthalen-1-yl pentadecane-1-sulfonate
PubChem CID87678108
Molecular FormulaC25H38O3S
Molecular Weight418.64 g/mol
Exact Mass418.25
IUPAC Namenaphthalen-1-yl pentadecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCS(=O)(=O)Oc1cccc2ccccc12
InChIInChI=1S/C25H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-29(26,27)28-25-21-17-19-23-18-14-15-20-24(23)25/h14-15,17-21H,2-13,16,22H2,1H3
InChIKeyUHCTXJIVNZXPIL-UHFFFAOYSA-N
XLogP7.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.64
LogP ≤ 57.64
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

calcium;hydride;naphthalen-1-yl dodecane-1-sulfonate
CID 174591731
naphthalen-1-yl pentane-1-sulfonate;neodymium
CID 174595330
(7-dodecylnaphthalen-1-yl) dodecane-1-sulfonate
CID 88656179
(6,7-dihydroxynaphthalen-1-yl) pentane-1-sulfonate
CID 174485461
butyl naphthalen-1-yl sulfate
CID 154488689
phenyl dodecane-1-sulfonate;titanium
CID 174899934
naphthalen-1-yl sulfamate
CID 25056076
naphthalen-1-yl 2,3-di(nonyl)naphthalene-1-sulfonate
CID 150514698
sodium;dodecane-1-sulfonate;propan-2-yl naphthalene-1-sulfonate
CID 159550616
tetracosyl naphthalene-1-sulfonate
CID 158617627
1-butoxynaphthalene
CID 13262700
1-fluorosulfonyloxynaphthalene
CID 14897549

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl pentadecane-1-sulfonate?
The IUPAC name of naphthalen-1-yl pentadecane-1-sulfonate (CID 87678108) is naphthalen-1-yl pentadecane-1-sulfonate.
What is the SMILES notation for naphthalen-1-yl pentadecane-1-sulfonate?
The canonical SMILES for naphthalen-1-yl pentadecane-1-sulfonate is CCCCCCCCCCCCCCCS(=O)(=O)Oc1cccc2ccccc12.
What is the InChIKey of naphthalen-1-yl pentadecane-1-sulfonate?
The InChIKey is UHCTXJIVNZXPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-29(26,27)28-25-21-17-19-23-18-14-15-20-24(23)25/h14-15,17-21H,2-13,16,22H2,1H3.
What are the key properties of naphthalen-1-yl pentadecane-1-sulfonate?
naphthalen-1-yl pentadecane-1-sulfonate has a molecular weight of 418.64 g/mol, XLogP of 7.64, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl pentadecane-1-sulfonate is sourced from PubChem (CID 87678108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).