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'}

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Related Compounds

disodium;2-aminonaphthalene-1,3-disulfonate
CID 101310222
anthracene-1,2,3-trisulfonate;tris(rubidium(1+))
CID 166518972
disodium;3-tert-butylnaphthalene-1,2-disulfonate
CID 118006346
tris(naphthalene-1,2-disulfonate);bis(neodymium(3+))
CID 141227115
calcium anthracene-1,2-disulfonate
CID 166518917
aluminum tris(2,3-dimethylnaphthalene-1-sulfonate)
CID 102601473
sodium 1-prop-1-en-2-ylanthracene-2-sulfonate
CID 140773307
3-methylnaphthalene-1-sulfonate
CID 59366561
lithium 2-(2-methylprop-2-enyl)anthracene-1-sulfonate
CID 122612406
3,4-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxysulfonyl)naphthalene-2-sulfonate
CID 158520987
potassium 1-(2-methylprop-2-enyl)naphthalene-2-sulfonate
CID 140773298
1,2,3-tris(methylsulfonyl)naphthalene
CID 175594976

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).