barium(2+);hydride;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate

C21H18BaO6S2 — CID 174997305

IUPACbarium(2+);hydride;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate
SMILESO=S(=O)(OCOS(=O)(=O)c1cccc2ccccc12)c1cccc2ccccc12.[Ba+2].[H-].[H-]
InChIInChI=1S/C21H16O6S2.Ba.2H/c22-28(23,20-13-5-9-16-7-1-3-11-18(16)20)26-15-27-29(24,25)21-14-6-10-17-8-2-4-12-19(17)21;;;/h1-14H,15H2;;;/q;+2;2*-1
InChIKeyYEFZTSKHEACXRH-UHFFFAOYSA-N
MW567.83 g/mol
LogP3.91
Rot. Bonds6

About barium(2+);hydride;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate

barium(2+);hydride;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate (PubChem CID 174997305) has the molecular formula C21H18BaO6S2 and a molecular weight of 567.83 g/mol. Its IUPAC name is barium(2+);hydride;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate.

Molecular Properties

Compound Namebarium(2+);hydride;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate
PubChem CID174997305
Molecular FormulaC21H18BaO6S2
Molecular Weight567.83 g/mol
Exact Mass567.96
IUPAC Namebarium(2+);hydride;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate
SMILESO=S(=O)(OCOS(=O)(=O)c1cccc2ccccc12)c1cccc2ccccc12.[Ba+2].[H-].[H-]
InChIInChI=1S/C21H16O6S2.Ba.2H/c22-28(23,20-13-5-9-16-7-1-3-11-18(16)20)26-15-27-29(24,25)21-14-6-10-17-8-2-4-12-19(17)21;;;/h1-14H,15H2;;;/q;+2;2*-1
InChIKeyYEFZTSKHEACXRH-UHFFFAOYSA-N
XLogP3.91
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.83
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

naphthalene;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate
CID 175041270
CID 175921025
CID 175921025
sodium;tert-butyl naphthalene-1-sulfonate;hydride
CID 173385942
CID 57352872
CID 57352872
calcium;decyl naphthalene-1-sulfonate;hydride
CID 175405341
calcium;dodecyl naphthalene-1-sulfonate;hydride
CID 173445411
sodium;hydride;octyl naphthalene-1-sulfonate
CID 173042835
naphthalen-1-ylsulfonyloxysulfinyl naphthalene-1-sulfonate
CID 174434530
formaldehyde;methyl naphthalene-1-sulfonate
CID 87369958
tert-butyl naphthalene-1-sulfonate
CID 22062611
calcium;sodium;hydride;nonadecyl naphthalene-1-sulfonate
CID 174802695
tetracosyl naphthalene-1-sulfonate
CID 158617627

Frequently Asked Questions

What is the IUPAC name of barium(2+);hydride;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate?
The IUPAC name of barium(2+);hydride;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate (CID 174997305) is barium(2+);hydride;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate.
What is the SMILES notation for barium(2+);hydride;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate?
The canonical SMILES for barium(2+);hydride;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate is O=S(=O)(OCOS(=O)(=O)c1cccc2ccccc12)c1cccc2ccccc12.[Ba+2].[H-].[H-].
What is the InChIKey of barium(2+);hydride;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate?
The InChIKey is YEFZTSKHEACXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O6S2.Ba.2H/c22-28(23,20-13-5-9-16-7-1-3-11-18(16)20)26-15-27-29(24,25)21-14-6-10-17-8-2-4-12-19(17)21;;;/h1-14H,15H2;;;/q;+2;2*-1.
What are the key properties of barium(2+);hydride;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate?
barium(2+);hydride;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate has a molecular weight of 567.83 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);hydride;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate is sourced from PubChem (CID 174997305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).