calcium bis(3,4-bis(prop-2-enoylamino)benzenesulfonate)

C24H22CaN4O10S2 — CID 88796293

IUPACcalcium bis(3,4-bis(prop-2-enoylamino)benzenesulfonate)
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)[O-])cc1NC(=O)C=C.C=CC(=O)Nc1ccc(S(=O)(=O)[O-])cc1NC(=O)C=C.[Ca+2]
InChIInChI=1S/2C12H12N2O5S.Ca/c2*1-3-11(15)13-9-6-5-8(20(17,18)19)7-10(9)14-12(16)4-2;/h2*3-7H,1-2H2,(H,13,15)(H,14,16)(H,17,18,19);/q;;+2/p-2
InChIKeyLKXMCZMYXGBDPC-UHFFFAOYSA-L
MW630.67 g/mol
LogP1.30
Rot. Bonds10

About calcium bis(3,4-bis(prop-2-enoylamino)benzenesulfonate)

calcium bis(3,4-bis(prop-2-enoylamino)benzenesulfonate) (PubChem CID 88796293) has the molecular formula C24H22CaN4O10S2 and a molecular weight of 630.67 g/mol. Its IUPAC name is calcium bis(3,4-bis(prop-2-enoylamino)benzenesulfonate).

Molecular Properties

Compound Namecalcium bis(3,4-bis(prop-2-enoylamino)benzenesulfonate)
PubChem CID88796293
Molecular FormulaC24H22CaN4O10S2
Molecular Weight630.67 g/mol
Exact Mass630.04
IUPAC Namecalcium bis(3,4-bis(prop-2-enoylamino)benzenesulfonate)
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)[O-])cc1NC(=O)C=C.C=CC(=O)Nc1ccc(S(=O)(=O)[O-])cc1NC(=O)C=C.[Ca+2]
InChIInChI=1S/2C12H12N2O5S.Ca/c2*1-3-11(15)13-9-6-5-8(20(17,18)19)7-10(9)14-12(16)4-2;/h2*3-7H,1-2H2,(H,13,15)(H,14,16)(H,17,18,19);/q;;+2/p-2
InChIKeyLKXMCZMYXGBDPC-UHFFFAOYSA-L
XLogP1.30
TPSA230.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.67
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of calcium bis(3,4-bis(prop-2-enoylamino)benzenesulfonate)?
The IUPAC name of calcium bis(3,4-bis(prop-2-enoylamino)benzenesulfonate) (CID 88796293) is calcium bis(3,4-bis(prop-2-enoylamino)benzenesulfonate).
What is the SMILES notation for calcium bis(3,4-bis(prop-2-enoylamino)benzenesulfonate)?
The canonical SMILES for calcium bis(3,4-bis(prop-2-enoylamino)benzenesulfonate) is C=CC(=O)Nc1ccc(S(=O)(=O)[O-])cc1NC(=O)C=C.C=CC(=O)Nc1ccc(S(=O)(=O)[O-])cc1NC(=O)C=C.[Ca+2].
What is the InChIKey of calcium bis(3,4-bis(prop-2-enoylamino)benzenesulfonate)?
The InChIKey is LKXMCZMYXGBDPC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H12N2O5S.Ca/c2*1-3-11(15)13-9-6-5-8(20(17,18)19)7-10(9)14-12(16)4-2;/h2*3-7H,1-2H2,(H,13,15)(H,14,16)(H,17,18,19);/q;;+2/p-2.
What are the key properties of calcium bis(3,4-bis(prop-2-enoylamino)benzenesulfonate)?
calcium bis(3,4-bis(prop-2-enoylamino)benzenesulfonate) has a molecular weight of 630.67 g/mol, XLogP of 1.30, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(3,4-bis(prop-2-enoylamino)benzenesulfonate) is sourced from PubChem (CID 88796293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).