strontium bis(1,4-dimethylcyclohexa-2,4-diene-1-sulfonate)

C16H22O6S2Sr — CID 139842170

IUPACstrontium bis(1,4-dimethylcyclohexa-2,4-diene-1-sulfonate)
SMILESCC1=CCC(C)(S(=O)(=O)[O-])C=C1.CC1=CCC(C)(S(=O)(=O)[O-])C=C1.[Sr+2]
InChIInChI=1S/2C8H12O3S.Sr/c2*1-7-3-5-8(2,6-4-7)12(9,10)11;/h2*3-5H,6H2,1-2H3,(H,9,10,11);/q;;+2/p-2
InChIKeyUKUJGVWKEXNHED-UHFFFAOYSA-L
MW462.10 g/mol
LogP2.01
Rot. Bonds2

About strontium bis(1,4-dimethylcyclohexa-2,4-diene-1-sulfonate)

strontium bis(1,4-dimethylcyclohexa-2,4-diene-1-sulfonate) (PubChem CID 139842170) has the molecular formula C16H22O6S2Sr and a molecular weight of 462.10 g/mol. Its IUPAC name is strontium bis(1,4-dimethylcyclohexa-2,4-diene-1-sulfonate).

Molecular Properties

Compound Namestrontium bis(1,4-dimethylcyclohexa-2,4-diene-1-sulfonate)
PubChem CID139842170
Molecular FormulaC16H22O6S2Sr
Molecular Weight462.10 g/mol
Exact Mass461.99
IUPAC Namestrontium bis(1,4-dimethylcyclohexa-2,4-diene-1-sulfonate)
SMILESCC1=CCC(C)(S(=O)(=O)[O-])C=C1.CC1=CCC(C)(S(=O)(=O)[O-])C=C1.[Sr+2]
InChIInChI=1S/2C8H12O3S.Sr/c2*1-7-3-5-8(2,6-4-7)12(9,10)11;/h2*3-5H,6H2,1-2H3,(H,9,10,11);/q;;+2/p-2
InChIKeyUKUJGVWKEXNHED-UHFFFAOYSA-L
XLogP2.01
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.10
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of strontium bis(1,4-dimethylcyclohexa-2,4-diene-1-sulfonate)?
The IUPAC name of strontium bis(1,4-dimethylcyclohexa-2,4-diene-1-sulfonate) (CID 139842170) is strontium bis(1,4-dimethylcyclohexa-2,4-diene-1-sulfonate).
What is the SMILES notation for strontium bis(1,4-dimethylcyclohexa-2,4-diene-1-sulfonate)?
The canonical SMILES for strontium bis(1,4-dimethylcyclohexa-2,4-diene-1-sulfonate) is CC1=CCC(C)(S(=O)(=O)[O-])C=C1.CC1=CCC(C)(S(=O)(=O)[O-])C=C1.[Sr+2].
What is the InChIKey of strontium bis(1,4-dimethylcyclohexa-2,4-diene-1-sulfonate)?
The InChIKey is UKUJGVWKEXNHED-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H12O3S.Sr/c2*1-7-3-5-8(2,6-4-7)12(9,10)11;/h2*3-5H,6H2,1-2H3,(H,9,10,11);/q;;+2/p-2.
What are the key properties of strontium bis(1,4-dimethylcyclohexa-2,4-diene-1-sulfonate)?
strontium bis(1,4-dimethylcyclohexa-2,4-diene-1-sulfonate) has a molecular weight of 462.10 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for strontium bis(1,4-dimethylcyclohexa-2,4-diene-1-sulfonate) is sourced from PubChem (CID 139842170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).