2-hydroxy-2-oxoacetate;thiophene

C6H5O4S- — CID 19417617

IUPAC2-hydroxy-2-oxoacetate;thiophene
SMILESO=C([O-])C(=O)O.c1ccsc1
InChIInChI=1S/C4H4S.C2H2O4/c1-2-4-5-3-1;3-1(4)2(5)6/h1-4H;(H,3,4)(H,5,6)/p-1
InChIKeyDWQVMSLZCNGRDU-UHFFFAOYSA-M
MW173.17 g/mol
LogP-0.43
Rot. Bonds

About 2-hydroxy-2-oxoacetate;thiophene

2-hydroxy-2-oxoacetate;thiophene (PubChem CID 19417617) has the molecular formula C6H5O4S- and a molecular weight of 173.17 g/mol. Its IUPAC name is 2-hydroxy-2-oxoacetate;thiophene.

Molecular Properties

Compound Name2-hydroxy-2-oxoacetate;thiophene
PubChem CID19417617
Molecular FormulaC6H5O4S-
Molecular Weight173.17 g/mol
Exact Mass172.99
IUPAC Name2-hydroxy-2-oxoacetate;thiophene
SMILESO=C([O-])C(=O)O.c1ccsc1
InChIInChI=1S/C4H4S.C2H2O4/c1-2-4-5-3-1;3-1(4)2(5)6/h1-4H;(H,3,4)(H,5,6)/p-1
InChIKeyDWQVMSLZCNGRDU-UHFFFAOYSA-M
XLogP-0.43
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-oxoacetate;thiophene?
The IUPAC name of 2-hydroxy-2-oxoacetate;thiophene (CID 19417617) is 2-hydroxy-2-oxoacetate;thiophene.
What is the SMILES notation for 2-hydroxy-2-oxoacetate;thiophene?
The canonical SMILES for 2-hydroxy-2-oxoacetate;thiophene is O=C([O-])C(=O)O.c1ccsc1.
What is the InChIKey of 2-hydroxy-2-oxoacetate;thiophene?
The InChIKey is DWQVMSLZCNGRDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H4S.C2H2O4/c1-2-4-5-3-1;3-1(4)2(5)6/h1-4H;(H,3,4)(H,5,6)/p-1.
What are the key properties of 2-hydroxy-2-oxoacetate;thiophene?
2-hydroxy-2-oxoacetate;thiophene has a molecular weight of 173.17 g/mol, XLogP of -0.43, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-oxoacetate;thiophene is sourced from PubChem (CID 19417617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).