calcium bis(4-ethylbenzenesulfonate)

C16H18CaO6S2 — CID 87263292

IUPACcalcium bis(4-ethylbenzenesulfonate)
SMILESCCc1ccc(S(=O)(=O)[O-])cc1.CCc1ccc(S(=O)(=O)[O-])cc1.[Ca+2]
InChIInChI=1S/2C8H10O3S.Ca/c2*1-2-7-3-5-8(6-4-7)12(9,10)11;/h2*3-6H,2H2,1H3,(H,9,10,11);/q;;+2/p-2
InChIKeyMDIRXCUZAMUXHN-UHFFFAOYSA-L
MW410.53 g/mol
LogP1.93
Rot. Bonds4

About calcium bis(4-ethylbenzenesulfonate)

calcium bis(4-ethylbenzenesulfonate) (PubChem CID 87263292) has the molecular formula C16H18CaO6S2 and a molecular weight of 410.53 g/mol. Its IUPAC name is calcium bis(4-ethylbenzenesulfonate).

Molecular Properties

Compound Namecalcium bis(4-ethylbenzenesulfonate)
PubChem CID87263292
Molecular FormulaC16H18CaO6S2
Molecular Weight410.53 g/mol
Exact Mass410.02
IUPAC Namecalcium bis(4-ethylbenzenesulfonate)
SMILESCCc1ccc(S(=O)(=O)[O-])cc1.CCc1ccc(S(=O)(=O)[O-])cc1.[Ca+2]
InChIInChI=1S/2C8H10O3S.Ca/c2*1-2-7-3-5-8(6-4-7)12(9,10)11;/h2*3-6H,2H2,1H3,(H,9,10,11);/q;;+2/p-2
InChIKeyMDIRXCUZAMUXHN-UHFFFAOYSA-L
XLogP1.93
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze calcium bis(4-ethylbenzenesulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-4-methylsulfonylbenzene
CID 143759723
sodium 6-ethylnaphthalene-2-sulfonate
CID 101315129
calcium bis(4-tetratetracontylbenzenesulfonate)
CID 101306636
calcium bis(4-tritetracontylbenzenesulfonate)
CID 101306618
calcium bis(4-nonatriacontylbenzenesulfonate)
CID 101306547
(4-ethylphenyl)-imino-methyl-oxo-λ6-sulfane
CID 147118244
(4-ethylphenyl)-methyl-methylidene-oxo-λ6-sulfane
CID 58248155
1-(benzenesulfonyl)-4-ethylbenzene
CID 578693
(4-ethylphenyl)sulfonylformonitrile
CID 117036973
4-ethylbenzenesulfonothioamide
CID 154167373
potassium 4-pentylbenzenesulfonate
CID 23687480
4-nonylbenzenesulfonate
CID 15764481

Frequently Asked Questions

What is the IUPAC name of calcium bis(4-ethylbenzenesulfonate)?
The IUPAC name of calcium bis(4-ethylbenzenesulfonate) (CID 87263292) is calcium bis(4-ethylbenzenesulfonate).
What is the SMILES notation for calcium bis(4-ethylbenzenesulfonate)?
The canonical SMILES for calcium bis(4-ethylbenzenesulfonate) is CCc1ccc(S(=O)(=O)[O-])cc1.CCc1ccc(S(=O)(=O)[O-])cc1.[Ca+2].
What is the InChIKey of calcium bis(4-ethylbenzenesulfonate)?
The InChIKey is MDIRXCUZAMUXHN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H10O3S.Ca/c2*1-2-7-3-5-8(6-4-7)12(9,10)11;/h2*3-6H,2H2,1H3,(H,9,10,11);/q;;+2/p-2.
What are the key properties of calcium bis(4-ethylbenzenesulfonate)?
calcium bis(4-ethylbenzenesulfonate) has a molecular weight of 410.53 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(4-ethylbenzenesulfonate) is sourced from PubChem (CID 87263292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).