disodium;1-(1-carboxylato-1-sulfobut-3-enyl)cyclopropane-1-carboxylate

C9H10Na2O7S — CID 87918877

IUPACdisodium;1-(1-carboxylato-1-sulfobut-3-enyl)cyclopropane-1-carboxylate
SMILESC=CCC(C(=O)[O-])(C1(C(=O)[O-])CC1)S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C9H12O7S.2Na/c1-2-3-9(7(12)13,17(14,15)16)8(4-5-8)6(10)11;;/h2H,1,3-5H2,(H,10,11)(H,12,13)(H,14,15,16);;/q;2*+1/p-2
InChIKeyOATHYNZUYLYXFV-UHFFFAOYSA-L
MW308.22 g/mol
LogP-8.52
Rot. Bonds6

About disodium;1-(1-carboxylato-1-sulfobut-3-enyl)cyclopropane-1-carboxylate

disodium;1-(1-carboxylato-1-sulfobut-3-enyl)cyclopropane-1-carboxylate (PubChem CID 87918877) has the molecular formula C9H10Na2O7S and a molecular weight of 308.22 g/mol. Its IUPAC name is disodium;1-(1-carboxylato-1-sulfobut-3-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namedisodium;1-(1-carboxylato-1-sulfobut-3-enyl)cyclopropane-1-carboxylate
PubChem CID87918877
Molecular FormulaC9H10Na2O7S
Molecular Weight308.22 g/mol
Exact Mass307.99
IUPAC Namedisodium;1-(1-carboxylato-1-sulfobut-3-enyl)cyclopropane-1-carboxylate
SMILESC=CCC(C(=O)[O-])(C1(C(=O)[O-])CC1)S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C9H12O7S.2Na/c1-2-3-9(7(12)13,17(14,15)16)8(4-5-8)6(10)11;;/h2H,1,3-5H2,(H,10,11)(H,12,13)(H,14,15,16);;/q;2*+1/p-2
InChIKeyOATHYNZUYLYXFV-UHFFFAOYSA-L
XLogP-8.52
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 5-8.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;1-(1-carboxylato-1-sulfobut-3-enyl)cyclopropane-1-carboxylate?
The IUPAC name of disodium;1-(1-carboxylato-1-sulfobut-3-enyl)cyclopropane-1-carboxylate (CID 87918877) is disodium;1-(1-carboxylato-1-sulfobut-3-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for disodium;1-(1-carboxylato-1-sulfobut-3-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for disodium;1-(1-carboxylato-1-sulfobut-3-enyl)cyclopropane-1-carboxylate is C=CCC(C(=O)[O-])(C1(C(=O)[O-])CC1)S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;1-(1-carboxylato-1-sulfobut-3-enyl)cyclopropane-1-carboxylate?
The InChIKey is OATHYNZUYLYXFV-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H12O7S.2Na/c1-2-3-9(7(12)13,17(14,15)16)8(4-5-8)6(10)11;;/h2H,1,3-5H2,(H,10,11)(H,12,13)(H,14,15,16);;/q;2*+1/p-2.
What are the key properties of disodium;1-(1-carboxylato-1-sulfobut-3-enyl)cyclopropane-1-carboxylate?
disodium;1-(1-carboxylato-1-sulfobut-3-enyl)cyclopropane-1-carboxylate has a molecular weight of 308.22 g/mol, XLogP of -8.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-(1-carboxylato-1-sulfobut-3-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 87918877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).