calcium;2-dodecylnaphthalene-1-sulfonic acid;hydride

C22H34CaO3S — CID 173426649

IUPACcalcium;2-dodecylnaphthalene-1-sulfonic acid;hydride
SMILESCCCCCCCCCCCCc1ccc2ccccc2c1S(=O)(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C22H32O3S.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-15-20-18-17-19-14-12-13-16-21(19)22(20)26(23,24)25;;;/h12-14,16-18H,2-11,15H2,1H3,(H,23,24,25);;;/q;+2;2*-1
InChIKeyWDKWLYZSBIKWAF-UHFFFAOYSA-N
MW418.66 g/mol
LogP6.39
Rot. Bonds12

About calcium;2-dodecylnaphthalene-1-sulfonic acid;hydride

calcium;2-dodecylnaphthalene-1-sulfonic acid;hydride (PubChem CID 173426649) has the molecular formula C22H34CaO3S and a molecular weight of 418.66 g/mol. Its IUPAC name is calcium;2-dodecylnaphthalene-1-sulfonic acid;hydride.

Molecular Properties

Compound Namecalcium;2-dodecylnaphthalene-1-sulfonic acid;hydride
PubChem CID173426649
Molecular FormulaC22H34CaO3S
Molecular Weight418.66 g/mol
Exact Mass418.19
IUPAC Namecalcium;2-dodecylnaphthalene-1-sulfonic acid;hydride
SMILESCCCCCCCCCCCCc1ccc2ccccc2c1S(=O)(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C22H32O3S.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-15-20-18-17-19-14-12-13-16-21(19)22(20)26(23,24)25;;;/h12-14,16-18H,2-11,15H2,1H3,(H,23,24,25);;;/q;+2;2*-1
InChIKeyWDKWLYZSBIKWAF-UHFFFAOYSA-N
XLogP6.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.66
LogP ≤ 56.39
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

CID 87495207
CID 87495207
2-aminoethanol;2-undecylnaphthalene-1-sulfonic acid
CID 173456660
2-decylnaphthalene-1-sulfonic acid;prop-1-ene-1-thiol
CID 159291127
calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride
CID 173226904
2,6-di(nonyl)naphthalene-1,5-disulfonic acid
CID 57358299
3-octylnaphthalene-1,2-disulfonic acid
CID 18944571
cobalt(2+);bis(2-dodecylnaphthalene-1-sulfonate)
CID 21277425
sodium 2-docosylnaphthalene-1-sulfonate
CID 23675364
sodium;2,6-didodecylnaphthalene-1-sulfonic acid;hydride
CID 173287771
2,4-di(undecyl)naphthalene-1-sulfonic acid
CID 101319059
2,7-di(heptadecyl)naphthalene-1-sulfonic acid
CID 101319308
1,2-di(pentadecyl)naphthalene;sulfuric acid
CID 172768972

Frequently Asked Questions

What is the IUPAC name of calcium;2-dodecylnaphthalene-1-sulfonic acid;hydride?
The IUPAC name of calcium;2-dodecylnaphthalene-1-sulfonic acid;hydride (CID 173426649) is calcium;2-dodecylnaphthalene-1-sulfonic acid;hydride.
What is the SMILES notation for calcium;2-dodecylnaphthalene-1-sulfonic acid;hydride?
The canonical SMILES for calcium;2-dodecylnaphthalene-1-sulfonic acid;hydride is CCCCCCCCCCCCc1ccc2ccccc2c1S(=O)(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;2-dodecylnaphthalene-1-sulfonic acid;hydride?
The InChIKey is WDKWLYZSBIKWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3S.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-15-20-18-17-19-14-12-13-16-21(19)22(20)26(23,24)25;;;/h12-14,16-18H,2-11,15H2,1H3,(H,23,24,25);;;/q;+2;2*-1.
What are the key properties of calcium;2-dodecylnaphthalene-1-sulfonic acid;hydride?
calcium;2-dodecylnaphthalene-1-sulfonic acid;hydride has a molecular weight of 418.66 g/mol, XLogP of 6.39, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-dodecylnaphthalene-1-sulfonic acid;hydride is sourced from PubChem (CID 173426649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).