disodium;2,5-bis(ethoxycarbonyl)thiophene-3,4-diolate

C10H10Na2O6S — CID 54671964

IUPACdisodium;2,5-bis(ethoxycarbonyl)thiophene-3,4-diolate
SMILESCCOC(=O)c1sc(C(=O)OCC)c([O-])c1[O-].[Na+].[Na+]
InChIInChI=1S/C10H12O6S.2Na/c1-3-15-9(13)7-5(11)6(12)8(17-7)10(14)16-4-2;;/h11-12H,3-4H2,1-2H3;;/q;2*+1/p-2
InChIKeyPCSQVUZNLOEFFP-UHFFFAOYSA-L
MW304.23 g/mol
LogP-5.74
Rot. Bonds4

About disodium;2,5-bis(ethoxycarbonyl)thiophene-3,4-diolate

disodium;2,5-bis(ethoxycarbonyl)thiophene-3,4-diolate (PubChem CID 54671964) has the molecular formula C10H10Na2O6S and a molecular weight of 304.23 g/mol. Its IUPAC name is disodium;2,5-bis(ethoxycarbonyl)thiophene-3,4-diolate.

Molecular Properties

Compound Namedisodium;2,5-bis(ethoxycarbonyl)thiophene-3,4-diolate
PubChem CID54671964
Molecular FormulaC10H10Na2O6S
Molecular Weight304.23 g/mol
Exact Mass304.00
IUPAC Namedisodium;2,5-bis(ethoxycarbonyl)thiophene-3,4-diolate
SMILESCCOC(=O)c1sc(C(=O)OCC)c([O-])c1[O-].[Na+].[Na+]
InChIInChI=1S/C10H12O6S.2Na/c1-3-15-9(13)7-5(11)6(12)8(17-7)10(14)16-4-2;;/h11-12H,3-4H2,1-2H3;;/q;2*+1/p-2
InChIKeyPCSQVUZNLOEFFP-UHFFFAOYSA-L
XLogP-5.74
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 5-5.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of disodium;2,5-bis(ethoxycarbonyl)thiophene-3,4-diolate?
The IUPAC name of disodium;2,5-bis(ethoxycarbonyl)thiophene-3,4-diolate (CID 54671964) is disodium;2,5-bis(ethoxycarbonyl)thiophene-3,4-diolate.
What is the SMILES notation for disodium;2,5-bis(ethoxycarbonyl)thiophene-3,4-diolate?
The canonical SMILES for disodium;2,5-bis(ethoxycarbonyl)thiophene-3,4-diolate is CCOC(=O)c1sc(C(=O)OCC)c([O-])c1[O-].[Na+].[Na+].
What is the InChIKey of disodium;2,5-bis(ethoxycarbonyl)thiophene-3,4-diolate?
The InChIKey is PCSQVUZNLOEFFP-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H12O6S.2Na/c1-3-15-9(13)7-5(11)6(12)8(17-7)10(14)16-4-2;;/h11-12H,3-4H2,1-2H3;;/q;2*+1/p-2.
What are the key properties of disodium;2,5-bis(ethoxycarbonyl)thiophene-3,4-diolate?
disodium;2,5-bis(ethoxycarbonyl)thiophene-3,4-diolate has a molecular weight of 304.23 g/mol, XLogP of -5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2,5-bis(ethoxycarbonyl)thiophene-3,4-diolate is sourced from PubChem (CID 54671964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).