calcium 1-prop-1-en-2-yloxysulfonylnaphthalene-2,3-disulfonate

C13H10CaO9S3 — CID 140773270

IUPACcalcium 1-prop-1-en-2-yloxysulfonylnaphthalene-2,3-disulfonate
SMILESC=C(C)OS(=O)(=O)c1c(S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc2ccccc12.[Ca+2]
InChIInChI=1S/C13H12O9S3.Ca/c1-8(2)22-25(20,21)12-10-6-4-3-5-9(10)7-11(23(14,15)16)13(12)24(17,18)19;/h3-7H,1H2,2H3,(H,14,15,16)(H,17,18,19);/q;+2/p-2
InChIKeyREENIGCVVUFQPF-UHFFFAOYSA-L
MW446.49 g/mol
LogP0.51
Rot. Bonds5

About calcium 1-prop-1-en-2-yloxysulfonylnaphthalene-2,3-disulfonate

calcium 1-prop-1-en-2-yloxysulfonylnaphthalene-2,3-disulfonate (PubChem CID 140773270) has the molecular formula C13H10CaO9S3 and a molecular weight of 446.49 g/mol. Its IUPAC name is calcium 1-prop-1-en-2-yloxysulfonylnaphthalene-2,3-disulfonate.

Molecular Properties

Compound Namecalcium 1-prop-1-en-2-yloxysulfonylnaphthalene-2,3-disulfonate
PubChem CID140773270
Molecular FormulaC13H10CaO9S3
Molecular Weight446.49 g/mol
Exact Mass445.91
IUPAC Namecalcium 1-prop-1-en-2-yloxysulfonylnaphthalene-2,3-disulfonate
SMILESC=C(C)OS(=O)(=O)c1c(S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc2ccccc12.[Ca+2]
InChIInChI=1S/C13H12O9S3.Ca/c1-8(2)22-25(20,21)12-10-6-4-3-5-9(10)7-11(23(14,15)16)13(12)24(17,18)19;/h3-7H,1H2,2H3,(H,14,15,16)(H,17,18,19);/q;+2/p-2
InChIKeyREENIGCVVUFQPF-UHFFFAOYSA-L
XLogP0.51
TPSA157.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze calcium 1-prop-1-en-2-yloxysulfonylnaphthalene-2,3-disulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of calcium 1-prop-1-en-2-yloxysulfonylnaphthalene-2,3-disulfonate?
The IUPAC name of calcium 1-prop-1-en-2-yloxysulfonylnaphthalene-2,3-disulfonate (CID 140773270) is calcium 1-prop-1-en-2-yloxysulfonylnaphthalene-2,3-disulfonate.
What is the SMILES notation for calcium 1-prop-1-en-2-yloxysulfonylnaphthalene-2,3-disulfonate?
The canonical SMILES for calcium 1-prop-1-en-2-yloxysulfonylnaphthalene-2,3-disulfonate is C=C(C)OS(=O)(=O)c1c(S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc2ccccc12.[Ca+2].
What is the InChIKey of calcium 1-prop-1-en-2-yloxysulfonylnaphthalene-2,3-disulfonate?
The InChIKey is REENIGCVVUFQPF-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H12O9S3.Ca/c1-8(2)22-25(20,21)12-10-6-4-3-5-9(10)7-11(23(14,15)16)13(12)24(17,18)19;/h3-7H,1H2,2H3,(H,14,15,16)(H,17,18,19);/q;+2/p-2.
What are the key properties of calcium 1-prop-1-en-2-yloxysulfonylnaphthalene-2,3-disulfonate?
calcium 1-prop-1-en-2-yloxysulfonylnaphthalene-2,3-disulfonate has a molecular weight of 446.49 g/mol, XLogP of 0.51, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 1-prop-1-en-2-yloxysulfonylnaphthalene-2,3-disulfonate is sourced from PubChem (CID 140773270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).