5-carboxy-3',6'-dihydroxy-3-oxo-5'-sulfospiro[2-benzofuran-1,9'-xanthene]-4'-sulfonate

C21H11O13S2- — CID 164936718

IUPAC5-carboxy-3',6'-dihydroxy-3-oxo-5'-sulfospiro[2-benzofuran-1,9'-xanthene]-4'-sulfonate
SMILESO=C(O)c1ccc2c(c1)C(=O)OC21c2ccc(O)c(S(=O)(=O)[O-])c2Oc2c1ccc(O)c2S(=O)(=O)O
InChIInChI=1S/C21H12O13S2/c22-13-5-3-11-15(17(13)35(27,28)29)33-16-12(4-6-14(23)18(16)36(30,31)32)21(11)10-2-1-8(19(24)25)7-9(10)20(26)34-21/h1-7,22-23H,(H,24,25)(H,27,28,29)(H,30,31,32)/p-1
InChIKeyRRWLWRONDIUZQC-UHFFFAOYSA-M
MW535.44 g/mol
LogP1.51
Rot. Bonds3

About 5-carboxy-3',6'-dihydroxy-3-oxo-5'-sulfospiro[2-benzofuran-1,9'-xanthene]-4'-sulfonate

5-carboxy-3',6'-dihydroxy-3-oxo-5'-sulfospiro[2-benzofuran-1,9'-xanthene]-4'-sulfonate (PubChem CID 164936718) has the molecular formula C21H11O13S2- and a molecular weight of 535.44 g/mol. Its IUPAC name is 5-carboxy-3',6'-dihydroxy-3-oxo-5'-sulfospiro[2-benzofuran-1,9'-xanthene]-4'-sulfonate.

Molecular Properties

Compound Name5-carboxy-3',6'-dihydroxy-3-oxo-5'-sulfospiro[2-benzofuran-1,9'-xanthene]-4'-sulfonate
PubChem CID164936718
Molecular FormulaC21H11O13S2-
Molecular Weight535.44 g/mol
Exact Mass534.96
IUPAC Name5-carboxy-3',6'-dihydroxy-3-oxo-5'-sulfospiro[2-benzofuran-1,9'-xanthene]-4'-sulfonate
SMILESO=C(O)c1ccc2c(c1)C(=O)OC21c2ccc(O)c(S(=O)(=O)[O-])c2Oc2c1ccc(O)c2S(=O)(=O)O
InChIInChI=1S/C21H12O13S2/c22-13-5-3-11-15(17(13)35(27,28)29)33-16-12(4-6-14(23)18(16)36(30,31)32)21(11)10-2-1-8(19(24)25)7-9(10)20(26)34-21/h1-7,22-23H,(H,24,25)(H,27,28,29)(H,30,31,32)/p-1
InChIKeyRRWLWRONDIUZQC-UHFFFAOYSA-M
XLogP1.51
TPSA224.86 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.44
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-carboxy-3',6'-dihydroxy-3-oxo-5'-sulfospiro[2-benzofuran-1,9'-xanthene]-4'-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-carboxy-3',6'-dihydroxy-3-oxo-5'-sulfospiro[2-benzofuran-1,9'-xanthene]-4'-sulfonate?
The IUPAC name of 5-carboxy-3',6'-dihydroxy-3-oxo-5'-sulfospiro[2-benzofuran-1,9'-xanthene]-4'-sulfonate (CID 164936718) is 5-carboxy-3',6'-dihydroxy-3-oxo-5'-sulfospiro[2-benzofuran-1,9'-xanthene]-4'-sulfonate.
What is the SMILES notation for 5-carboxy-3',6'-dihydroxy-3-oxo-5'-sulfospiro[2-benzofuran-1,9'-xanthene]-4'-sulfonate?
The canonical SMILES for 5-carboxy-3',6'-dihydroxy-3-oxo-5'-sulfospiro[2-benzofuran-1,9'-xanthene]-4'-sulfonate is O=C(O)c1ccc2c(c1)C(=O)OC21c2ccc(O)c(S(=O)(=O)[O-])c2Oc2c1ccc(O)c2S(=O)(=O)O.
What is the InChIKey of 5-carboxy-3',6'-dihydroxy-3-oxo-5'-sulfospiro[2-benzofuran-1,9'-xanthene]-4'-sulfonate?
The InChIKey is RRWLWRONDIUZQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H12O13S2/c22-13-5-3-11-15(17(13)35(27,28)29)33-16-12(4-6-14(23)18(16)36(30,31)32)21(11)10-2-1-8(19(24)25)7-9(10)20(26)34-21/h1-7,22-23H,(H,24,25)(H,27,28,29)(H,30,31,32)/p-1.
What are the key properties of 5-carboxy-3',6'-dihydroxy-3-oxo-5'-sulfospiro[2-benzofuran-1,9'-xanthene]-4'-sulfonate?
5-carboxy-3',6'-dihydroxy-3-oxo-5'-sulfospiro[2-benzofuran-1,9'-xanthene]-4'-sulfonate has a molecular weight of 535.44 g/mol, XLogP of 1.51, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carboxy-3',6'-dihydroxy-3-oxo-5'-sulfospiro[2-benzofuran-1,9'-xanthene]-4'-sulfonate is sourced from PubChem (CID 164936718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).