calcium 2-phenylethene-1,1-disulfonate

C8H6CaO6S2 — CID 126569177

IUPACcalcium 2-phenylethene-1,1-disulfonate
SMILESO=S(=O)([O-])C(=Cc1ccccc1)S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/C8H8O6S2.Ca/c9-15(10,11)8(16(12,13)14)6-7-4-2-1-3-5-7;/h1-6H,(H,9,10,11)(H,12,13,14);/q;+2/p-2
InChIKeyQLJRCRQYPZHWOA-UHFFFAOYSA-L
MW302.34 g/mol
LogP-0.31
Rot. Bonds3

About calcium 2-phenylethene-1,1-disulfonate

calcium 2-phenylethene-1,1-disulfonate (PubChem CID 126569177) has the molecular formula C8H6CaO6S2 and a molecular weight of 302.34 g/mol. Its IUPAC name is calcium 2-phenylethene-1,1-disulfonate.

Molecular Properties

Compound Namecalcium 2-phenylethene-1,1-disulfonate
PubChem CID126569177
Molecular FormulaC8H6CaO6S2
Molecular Weight302.34 g/mol
Exact Mass301.92
IUPAC Namecalcium 2-phenylethene-1,1-disulfonate
SMILESO=S(=O)([O-])C(=Cc1ccccc1)S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/C8H8O6S2.Ca/c9-15(10,11)8(16(12,13)14)6-7-4-2-1-3-5-7;/h1-6H,(H,9,10,11)(H,12,13,14);/q;+2/p-2
InChIKeyQLJRCRQYPZHWOA-UHFFFAOYSA-L
XLogP-0.31
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 5-0.31
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

CID 172794141
CID 172794141
2-hydroxy-3-phenylprop-2-enoic acid;sulfuric acid
CID 159269897
1,5-diphenylpenta-1,4-diene-2,4-disulfonic acid
CID 123152820
stilbene;sulfuric acid
CID 67612140
3-oxo-1-phenylprop-1-ene-2-sulfonic acid
CID 87126626
2,4-diamino-1,5-diphenylpenta-1,4-dien-3-one
CID 66616036
CID 175911579
CID 175911579
1,2-diphenylethenesulfonamide
CID 54513105
1,2-bis(1-nitro-2-phenylethenyl)benzene
CID 154163750
[(Z)-2-(benzenesulfonyl)-2-fluoroethenyl]benzene
CID 134986797
[(Z)-2-(benzenesulfonyl)prop-1-enyl]benzene
CID 5382420
[(Z)-2-nitro-2-phenylethenyl]benzene
CID 2818500

Frequently Asked Questions

What is the IUPAC name of calcium 2-phenylethene-1,1-disulfonate?
The IUPAC name of calcium 2-phenylethene-1,1-disulfonate (CID 126569177) is calcium 2-phenylethene-1,1-disulfonate.
What is the SMILES notation for calcium 2-phenylethene-1,1-disulfonate?
The canonical SMILES for calcium 2-phenylethene-1,1-disulfonate is O=S(=O)([O-])C(=Cc1ccccc1)S(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium 2-phenylethene-1,1-disulfonate?
The InChIKey is QLJRCRQYPZHWOA-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H8O6S2.Ca/c9-15(10,11)8(16(12,13)14)6-7-4-2-1-3-5-7;/h1-6H,(H,9,10,11)(H,12,13,14);/q;+2/p-2.
What are the key properties of calcium 2-phenylethene-1,1-disulfonate?
calcium 2-phenylethene-1,1-disulfonate has a molecular weight of 302.34 g/mol, XLogP of -0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 2-phenylethene-1,1-disulfonate is sourced from PubChem (CID 126569177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).