2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-(sulfanylmethyl)benzoic acid

C23H16I2O7S — CID 20549123

IUPAC2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-(sulfanylmethyl)benzoic acid
SMILESCOc1c2oc3c(OC)c(O)c(I)cc3c(-c3ccc(CS)cc3C(=O)O)c-2cc(I)c1=O
InChIInChI=1S/C23H16I2O7S/c1-30-21-17(26)14(24)6-12-16(10-4-3-9(8-33)5-11(10)23(28)29)13-7-15(25)18(27)22(31-2)20(13)32-19(12)21/h3-7,26,33H,8H2,1-2H3,(H,28,29)
InChIKeyZDCDWEPGPROAQV-UHFFFAOYSA-N
MW690.25 g/mol
LogP5.62
Rot. Bonds5

About 2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-(sulfanylmethyl)benzoic acid

2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-(sulfanylmethyl)benzoic acid (PubChem CID 20549123) has the molecular formula C23H16I2O7S and a molecular weight of 690.25 g/mol. Its IUPAC name is 2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-(sulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-(sulfanylmethyl)benzoic acid
PubChem CID20549123
Molecular FormulaC23H16I2O7S
Molecular Weight690.25 g/mol
Exact Mass689.87
IUPAC Name2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-(sulfanylmethyl)benzoic acid
SMILESCOc1c2oc3c(OC)c(O)c(I)cc3c(-c3ccc(CS)cc3C(=O)O)c-2cc(I)c1=O
InChIInChI=1S/C23H16I2O7S/c1-30-21-17(26)14(24)6-12-16(10-4-3-9(8-33)5-11(10)23(28)29)13-7-15(25)18(27)22(31-2)20(13)32-19(12)21/h3-7,26,33H,8H2,1-2H3,(H,28,29)
InChIKeyZDCDWEPGPROAQV-UHFFFAOYSA-N
XLogP5.62
TPSA106.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.25
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoic acid
CID 20549122
sodium 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid
CID 54609388
4,5-dichloro-2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid
CID 52945185
tert-butyl 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzenecarboperoxoate
CID 100919714
2,3,4,5-tetrachloro-6-(3-hydroxy-2,7-diiodo-4,5-dimethyl-6-oxoxanthen-9-yl)benzoic acid
CID 46898230
2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)-4-methylbenzoic acid
CID 144555537
5-(3-azidopropylcarbamoyl)-2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)benzoic acid
CID 138968218
disodium;azane;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate
CID 173114446
2-[4,5-bis[[bis(aminomethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 102053354
3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate
CID 160978388
5-(2-aminoethylcarbamothioylamino)-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 102131024
2,3,4,5-tetrachloro-6-(2,5-dichloro-3-hydroxy-4,7-diiodo-6-oxoxanthen-9-yl)benzoic acid
CID 87244217

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-(sulfanylmethyl)benzoic acid?
The IUPAC name of 2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-(sulfanylmethyl)benzoic acid (CID 20549123) is 2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-(sulfanylmethyl)benzoic acid.
What is the SMILES notation for 2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-(sulfanylmethyl)benzoic acid?
The canonical SMILES for 2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-(sulfanylmethyl)benzoic acid is COc1c2oc3c(OC)c(O)c(I)cc3c(-c3ccc(CS)cc3C(=O)O)c-2cc(I)c1=O.
What is the InChIKey of 2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-(sulfanylmethyl)benzoic acid?
The InChIKey is ZDCDWEPGPROAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16I2O7S/c1-30-21-17(26)14(24)6-12-16(10-4-3-9(8-33)5-11(10)23(28)29)13-7-15(25)18(27)22(31-2)20(13)32-19(12)21/h3-7,26,33H,8H2,1-2H3,(H,28,29).
What are the key properties of 2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-(sulfanylmethyl)benzoic acid?
2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-(sulfanylmethyl)benzoic acid has a molecular weight of 690.25 g/mol, XLogP of 5.62, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-(sulfanylmethyl)benzoic acid is sourced from PubChem (CID 20549123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).