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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Related Compounds

5-(isocyanomethylsulfonyl)-2,5-dimethylcyclohexa-1,3-diene
CID 131743944
1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid;2-(2-hydroxyethylamino)ethanol
CID 161301582
1,4-dimethyl-N,N-bis(prop-2-enyl)cyclohexa-2,4-diene-1-sulfonamide
CID 139681155
(1,4-dimethylcyclohexa-2,4-dien-1-yl)-oxidoazanium
CID 141041567
azanium 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate
CID 141478891
bis(1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)methanone
CID 175474190
2,5-dimethyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 134426503
2-methyl-5,5-bis(methylsulfanyl)cyclohexa-1,3-diene
CID 18710896
8-methylspiro[4.5]deca-7,9-diene
CID 123168387
N-(1-anilino-4-methylcyclohexa-2,4-dien-1-yl)-4-methylbenzenesulfonamide
CID 154096343
1-cyclohexylsulfonyl-4-methylcyclohexa-2,4-dien-1-ol
CID 176894654
1-[1-(2,5-dioxopyrrol-1-yl)-4-methylcyclohexa-2,4-dien-1-yl]pyrrole-2,5-dione
CID 154480031

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).