calcium;hydride;naphthalen-1-yl dodecane-1-sulfonate

C22H34CaO3S — CID 174591731

IUPACcalcium;hydride;naphthalen-1-yl dodecane-1-sulfonate
SMILESCCCCCCCCCCCCS(=O)(=O)Oc1cccc2ccccc12.[Ca+2].[H-].[H-]
InChIInChI=1S/C22H32O3S.Ca.2H/c1-2-3-4-5-6-7-8-9-10-13-19-26(23,24)25-22-18-14-16-20-15-11-12-17-21(20)22;;;/h11-12,14-18H,2-10,13,19H2,1H3;;;/q;+2;2*-1
InChIKeyGWBUUKMKXQBSJE-UHFFFAOYSA-N
MW418.66 g/mol
LogP6.31
Rot. Bonds13

About calcium;hydride;naphthalen-1-yl dodecane-1-sulfonate

calcium;hydride;naphthalen-1-yl dodecane-1-sulfonate (PubChem CID 174591731) has the molecular formula C22H34CaO3S and a molecular weight of 418.66 g/mol. Its IUPAC name is calcium;hydride;naphthalen-1-yl dodecane-1-sulfonate.

Molecular Properties

Compound Namecalcium;hydride;naphthalen-1-yl dodecane-1-sulfonate
PubChem CID174591731
Molecular FormulaC22H34CaO3S
Molecular Weight418.66 g/mol
Exact Mass418.19
IUPAC Namecalcium;hydride;naphthalen-1-yl dodecane-1-sulfonate
SMILESCCCCCCCCCCCCS(=O)(=O)Oc1cccc2ccccc12.[Ca+2].[H-].[H-]
InChIInChI=1S/C22H32O3S.Ca.2H/c1-2-3-4-5-6-7-8-9-10-13-19-26(23,24)25-22-18-14-16-20-15-11-12-17-21(20)22;;;/h11-12,14-18H,2-10,13,19H2,1H3;;;/q;+2;2*-1
InChIKeyGWBUUKMKXQBSJE-UHFFFAOYSA-N
XLogP6.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.66
LogP ≤ 56.31
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'}

Analyze calcium;hydride;naphthalen-1-yl dodecane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

naphthalen-1-yl pentadecane-1-sulfonate
CID 87678108
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
calcium;decyl naphthalene-1-sulfonate;hydride
CID 175405341
calcium;dodecyl naphthalene-1-sulfonate;hydride
CID 173445411
naphthalen-1-yl sulfamate
CID 25056076
calcium;sodium;hydride;nonadecyl naphthalene-1-sulfonate
CID 174802695
naphthalen-1-yl 2,3-di(nonyl)naphthalene-1-sulfonate
CID 150514698
sodium;hydride;oxirane;phenyl dodecane-1-sulfonate
CID 174794479

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;naphthalen-1-yl dodecane-1-sulfonate?
The IUPAC name of calcium;hydride;naphthalen-1-yl dodecane-1-sulfonate (CID 174591731) is calcium;hydride;naphthalen-1-yl dodecane-1-sulfonate.
What is the SMILES notation for calcium;hydride;naphthalen-1-yl dodecane-1-sulfonate?
The canonical SMILES for calcium;hydride;naphthalen-1-yl dodecane-1-sulfonate is CCCCCCCCCCCCS(=O)(=O)Oc1cccc2ccccc12.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;naphthalen-1-yl dodecane-1-sulfonate?
The InChIKey is GWBUUKMKXQBSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3S.Ca.2H/c1-2-3-4-5-6-7-8-9-10-13-19-26(23,24)25-22-18-14-16-20-15-11-12-17-21(20)22;;;/h11-12,14-18H,2-10,13,19H2,1H3;;;/q;+2;2*-1.
What are the key properties of calcium;hydride;naphthalen-1-yl dodecane-1-sulfonate?
calcium;hydride;naphthalen-1-yl dodecane-1-sulfonate has a molecular weight of 418.66 g/mol, XLogP of 6.31, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;naphthalen-1-yl dodecane-1-sulfonate is sourced from PubChem (CID 174591731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).