calcium;bis(1,6-dimethylcyclohexa-2,4-diene-1-sulfonate);hydrate

C16H24CaO7S2 — CID 140991949

IUPACcalcium;bis(1,6-dimethylcyclohexa-2,4-diene-1-sulfonate);hydrate
SMILESCC1C=CC=CC1(C)S(=O)(=O)[O-].CC1C=CC=CC1(C)S(=O)(=O)[O-].O.[Ca+2]
InChIInChI=1S/2C8H12O3S.Ca.H2O/c2*1-7-5-3-4-6-8(7,2)12(9,10)11;;/h2*3-7H,1-2H3,(H,9,10,11);;1H2/q;;+2;/p-2
InChIKeyINJQMKFSJJONTM-UHFFFAOYSA-L
MW432.57 g/mol
LogP0.90
Rot. Bonds2

About calcium;bis(1,6-dimethylcyclohexa-2,4-diene-1-sulfonate);hydrate

calcium;bis(1,6-dimethylcyclohexa-2,4-diene-1-sulfonate);hydrate (PubChem CID 140991949) has the molecular formula C16H24CaO7S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is calcium;bis(1,6-dimethylcyclohexa-2,4-diene-1-sulfonate);hydrate.

Molecular Properties

Compound Namecalcium;bis(1,6-dimethylcyclohexa-2,4-diene-1-sulfonate);hydrate
PubChem CID140991949
Molecular FormulaC16H24CaO7S2
Molecular Weight432.57 g/mol
Exact Mass432.06
IUPAC Namecalcium;bis(1,6-dimethylcyclohexa-2,4-diene-1-sulfonate);hydrate
SMILESCC1C=CC=CC1(C)S(=O)(=O)[O-].CC1C=CC=CC1(C)S(=O)(=O)[O-].O.[Ca+2]
InChIInChI=1S/2C8H12O3S.Ca.H2O/c2*1-7-5-3-4-6-8(7,2)12(9,10)11;;/h2*3-7H,1-2H3,(H,9,10,11);;1H2/q;;+2;/p-2
InChIKeyINJQMKFSJJONTM-UHFFFAOYSA-L
XLogP0.90
TPSA145.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 50.90
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

1,6-dimethylcyclohexa-2,4-diene-1-sulfonate;tetramethylazanium
CID 155713195
(1R,6S)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 124527543
5-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylsulfonylsulfonylsulfonyl-5,6-dimethylcyclohexa-1,3-diene
CID 141143563
5,6-dimethyl-5-propylsulfonylcyclohexa-1,3-diene
CID 141073371
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate
CID 140969540
1,6-dimethylcyclohexa-2,4-dien-1-ol;hydrate
CID 172555879
(3-hydroxy-2-methyl-2-nitropropyl) 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate
CID 141183010
(1,6-dimethylcyclohexa-2,4-dien-1-yl)-oxidoazanium
CID 140980510
sodium 5-amino-6-hydroxy-1-methylcyclohexa-2,4-diene-1-sulfonate
CID 175360315
sodium 1,6-dichlorocyclohexa-2,4-diene-1-sulfonate
CID 159222808
2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)guanidine
CID 140979928
5-(chloromethyl)-5,6-dimethylcyclohexa-1,3-diene
CID 141115127

Frequently Asked Questions

What is the IUPAC name of calcium;bis(1,6-dimethylcyclohexa-2,4-diene-1-sulfonate);hydrate?
The IUPAC name of calcium;bis(1,6-dimethylcyclohexa-2,4-diene-1-sulfonate);hydrate (CID 140991949) is calcium;bis(1,6-dimethylcyclohexa-2,4-diene-1-sulfonate);hydrate.
What is the SMILES notation for calcium;bis(1,6-dimethylcyclohexa-2,4-diene-1-sulfonate);hydrate?
The canonical SMILES for calcium;bis(1,6-dimethylcyclohexa-2,4-diene-1-sulfonate);hydrate is CC1C=CC=CC1(C)S(=O)(=O)[O-].CC1C=CC=CC1(C)S(=O)(=O)[O-].O.[Ca+2].
What is the InChIKey of calcium;bis(1,6-dimethylcyclohexa-2,4-diene-1-sulfonate);hydrate?
The InChIKey is INJQMKFSJJONTM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H12O3S.Ca.H2O/c2*1-7-5-3-4-6-8(7,2)12(9,10)11;;/h2*3-7H,1-2H3,(H,9,10,11);;1H2/q;;+2;/p-2.
What are the key properties of calcium;bis(1,6-dimethylcyclohexa-2,4-diene-1-sulfonate);hydrate?
calcium;bis(1,6-dimethylcyclohexa-2,4-diene-1-sulfonate);hydrate has a molecular weight of 432.57 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis(1,6-dimethylcyclohexa-2,4-diene-1-sulfonate);hydrate is sourced from PubChem (CID 140991949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).