calcium bis(2-prop-2-enoxybenzenesulfonate)

C18H18CaO8S2 — CID 87177371

IUPACcalcium bis(2-prop-2-enoxybenzenesulfonate)
SMILESC=CCOc1ccccc1S(=O)(=O)[O-].C=CCOc1ccccc1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C9H10O4S.Ca/c2*1-2-7-13-8-5-3-4-6-9(8)14(10,11)12;/h2*2-6H,1,7H2,(H,10,11,12);/q;;+2/p-2
InChIKeyCPXPKYJVMOKZJX-UHFFFAOYSA-L
MW466.55 g/mol
LogP1.93
Rot. Bonds8

About calcium bis(2-prop-2-enoxybenzenesulfonate)

calcium bis(2-prop-2-enoxybenzenesulfonate) (PubChem CID 87177371) has the molecular formula C18H18CaO8S2 and a molecular weight of 466.55 g/mol. Its IUPAC name is calcium bis(2-prop-2-enoxybenzenesulfonate).

Molecular Properties

Compound Namecalcium bis(2-prop-2-enoxybenzenesulfonate)
PubChem CID87177371
Molecular FormulaC18H18CaO8S2
Molecular Weight466.55 g/mol
Exact Mass466.01
IUPAC Namecalcium bis(2-prop-2-enoxybenzenesulfonate)
SMILESC=CCOc1ccccc1S(=O)(=O)[O-].C=CCOc1ccccc1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C9H10O4S.Ca/c2*1-2-7-13-8-5-3-4-6-9(8)14(10,11)12;/h2*2-6H,1,7H2,(H,10,11,12);/q;;+2/p-2
InChIKeyCPXPKYJVMOKZJX-UHFFFAOYSA-L
XLogP1.93
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze calcium bis(2-prop-2-enoxybenzenesulfonate) 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

2-prop-2-enoxybenzenesulfonamide
CID 13321757
potassium 2-ethenoxybenzenesulfonate
CID 23696775
sodium 2-(2-methylprop-2-enoxy)benzenesulfonate
CID 23690904
sodium 2-(6-prop-2-enoyloxyhexoxy)benzenesulfonate
CID 159239707
sodium 2-[(4-fluorophenyl)methoxy]benzenesulfonate
CID 141013409
2-prop-2-enylbenzenesulfonate;rubidium(1+)
CID 140773324
CID 54342981
CID 54342981
bis(2-prop-2-enoxyphenyl)methanone
CID 54013636
1-tert-butyl-2-prop-2-enoxybenzene
CID 637356
1-prop-2-enoxy-2-[2-(2-prop-2-enoxyphenyl)propan-2-yl]benzene
CID 121396887
2-formyloxybenzenesulfonate;trimethylazanium
CID 141079522
cesium 2-ethenylbenzenesulfonate
CID 87464479

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-prop-2-enoxybenzenesulfonate)?
The IUPAC name of calcium bis(2-prop-2-enoxybenzenesulfonate) (CID 87177371) is calcium bis(2-prop-2-enoxybenzenesulfonate).
What is the SMILES notation for calcium bis(2-prop-2-enoxybenzenesulfonate)?
The canonical SMILES for calcium bis(2-prop-2-enoxybenzenesulfonate) is C=CCOc1ccccc1S(=O)(=O)[O-].C=CCOc1ccccc1S(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2-prop-2-enoxybenzenesulfonate)?
The InChIKey is CPXPKYJVMOKZJX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H10O4S.Ca/c2*1-2-7-13-8-5-3-4-6-9(8)14(10,11)12;/h2*2-6H,1,7H2,(H,10,11,12);/q;;+2/p-2.
What are the key properties of calcium bis(2-prop-2-enoxybenzenesulfonate)?
calcium bis(2-prop-2-enoxybenzenesulfonate) has a molecular weight of 466.55 g/mol, XLogP of 1.93, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-prop-2-enoxybenzenesulfonate) is sourced from PubChem (CID 87177371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).