[2-[2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)hydrazinyl]-2-oxoethyl]sulfanylphosphonic acid

C23H17N2O10PS — CID 3083452

IUPAC[2-[2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)hydrazinyl]-2-oxoethyl]sulfanylphosphonic acid
SMILESO=C(CSP(=O)(O)O)NNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C23H17N2O10PS/c26-12-2-5-15-18(8-12)34-19-9-13(27)3-6-16(19)23(15)17-7-11(1-4-14(17)22(30)35-23)21(29)25-24-20(28)10-37-36(31,32)33/h1-9,26-27H,10H2,(H,24,28)(H,25,29)(H2,31,32,33)
InChIKeyAMSVFQUFOJVEHE-UHFFFAOYSA-N
MW544.43 g/mol
LogP2.25
Rot. Bonds4

About [2-[2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)hydrazinyl]-2-oxoethyl]sulfanylphosphonic acid

[2-[2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)hydrazinyl]-2-oxoethyl]sulfanylphosphonic acid (PubChem CID 3083452) has the molecular formula C23H17N2O10PS and a molecular weight of 544.43 g/mol. Its IUPAC name is [2-[2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)hydrazinyl]-2-oxoethyl]sulfanylphosphonic acid.

Molecular Properties

Compound Name[2-[2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)hydrazinyl]-2-oxoethyl]sulfanylphosphonic acid
PubChem CID3083452
Molecular FormulaC23H17N2O10PS
Molecular Weight544.43 g/mol
Exact Mass544.03
IUPAC Name[2-[2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)hydrazinyl]-2-oxoethyl]sulfanylphosphonic acid
SMILESO=C(CSP(=O)(O)O)NNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C23H17N2O10PS/c26-12-2-5-15-18(8-12)34-19-9-13(27)3-6-16(19)23(15)17-7-11(1-4-14(17)22(30)35-23)21(29)25-24-20(28)10-37-36(31,32)33/h1-9,26-27H,10H2,(H,24,28)(H,25,29)(H2,31,32,33)
InChIKeyAMSVFQUFOJVEHE-UHFFFAOYSA-N
XLogP2.25
TPSA191.72 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.43
LogP ≤ 52.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)hydrazinyl]-2-oxoethyl]sulfanylphosphonic acid?
The IUPAC name of [2-[2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)hydrazinyl]-2-oxoethyl]sulfanylphosphonic acid (CID 3083452) is [2-[2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)hydrazinyl]-2-oxoethyl]sulfanylphosphonic acid.
What is the SMILES notation for [2-[2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)hydrazinyl]-2-oxoethyl]sulfanylphosphonic acid?
The canonical SMILES for [2-[2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)hydrazinyl]-2-oxoethyl]sulfanylphosphonic acid is O=C(CSP(=O)(O)O)NNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of [2-[2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)hydrazinyl]-2-oxoethyl]sulfanylphosphonic acid?
The InChIKey is AMSVFQUFOJVEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N2O10PS/c26-12-2-5-15-18(8-12)34-19-9-13(27)3-6-16(19)23(15)17-7-11(1-4-14(17)22(30)35-23)21(29)25-24-20(28)10-37-36(31,32)33/h1-9,26-27H,10H2,(H,24,28)(H,25,29)(H2,31,32,33).
What are the key properties of [2-[2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)hydrazinyl]-2-oxoethyl]sulfanylphosphonic acid?
[2-[2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)hydrazinyl]-2-oxoethyl]sulfanylphosphonic acid has a molecular weight of 544.43 g/mol, XLogP of 2.25, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)hydrazinyl]-2-oxoethyl]sulfanylphosphonic acid is sourced from PubChem (CID 3083452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).