3,5-dichloro-2-(3,6-dihydroxy-2,4,5,7-tetraiodoxanthen-10-ium-9-yl)benzoic acid

C20H7Cl2I4O5+ — CID 10170097

IUPAC3,5-dichloro-2-(3,6-dihydroxy-2,4,5,7-tetraiodoxanthen-10-ium-9-yl)benzoic acid
SMILESO=C(O)c1cc(Cl)cc(Cl)c1-c1c2cc(I)c(O)c(I)c2[o+]c2c(I)c(O)c(I)cc12
InChIInChI=1S/C20H6Cl2I4O5/c21-5-1-8(20(29)30)13(9(22)2-5)12-6-3-10(23)16(27)14(25)18(6)31-19-7(12)4-11(24)17(28)15(19)26/h1-4H,(H2-,27,28,29,30)/p+1
InChIKeyCZDUBDUPHVHFBV-UHFFFAOYSA-O
MW905.79 g/mol
LogP8.37
Rot. Bonds2

About 3,5-dichloro-2-(3,6-dihydroxy-2,4,5,7-tetraiodoxanthen-10-ium-9-yl)benzoic acid

3,5-dichloro-2-(3,6-dihydroxy-2,4,5,7-tetraiodoxanthen-10-ium-9-yl)benzoic acid (PubChem CID 10170097) has the molecular formula C20H7Cl2I4O5+ and a molecular weight of 905.79 g/mol. Its IUPAC name is 3,5-dichloro-2-(3,6-dihydroxy-2,4,5,7-tetraiodoxanthen-10-ium-9-yl)benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-(3,6-dihydroxy-2,4,5,7-tetraiodoxanthen-10-ium-9-yl)benzoic acid
PubChem CID10170097
Molecular FormulaC20H7Cl2I4O5+
Molecular Weight905.79 g/mol
Exact Mass904.58
IUPAC Name3,5-dichloro-2-(3,6-dihydroxy-2,4,5,7-tetraiodoxanthen-10-ium-9-yl)benzoic acid
SMILESO=C(O)c1cc(Cl)cc(Cl)c1-c1c2cc(I)c(O)c(I)c2[o+]c2c(I)c(O)c(I)cc12
InChIInChI=1S/C20H6Cl2I4O5/c21-5-1-8(20(29)30)13(9(22)2-5)12-6-3-10(23)16(27)14(25)18(6)31-19-7(12)4-11(24)17(28)15(19)26/h1-4H,(H2-,27,28,29,30)/p+1
InChIKeyCZDUBDUPHVHFBV-UHFFFAOYSA-O
XLogP8.37
TPSA89.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.79
LogP ≤ 58.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-(3,6-dihydroxy-2,4,5,7-tetraiodoxanthen-10-ium-9-yl)benzoic acid?
The IUPAC name of 3,5-dichloro-2-(3,6-dihydroxy-2,4,5,7-tetraiodoxanthen-10-ium-9-yl)benzoic acid (CID 10170097) is 3,5-dichloro-2-(3,6-dihydroxy-2,4,5,7-tetraiodoxanthen-10-ium-9-yl)benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-(3,6-dihydroxy-2,4,5,7-tetraiodoxanthen-10-ium-9-yl)benzoic acid?
The canonical SMILES for 3,5-dichloro-2-(3,6-dihydroxy-2,4,5,7-tetraiodoxanthen-10-ium-9-yl)benzoic acid is O=C(O)c1cc(Cl)cc(Cl)c1-c1c2cc(I)c(O)c(I)c2[o+]c2c(I)c(O)c(I)cc12.
What is the InChIKey of 3,5-dichloro-2-(3,6-dihydroxy-2,4,5,7-tetraiodoxanthen-10-ium-9-yl)benzoic acid?
The InChIKey is CZDUBDUPHVHFBV-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H6Cl2I4O5/c21-5-1-8(20(29)30)13(9(22)2-5)12-6-3-10(23)16(27)14(25)18(6)31-19-7(12)4-11(24)17(28)15(19)26/h1-4H,(H2-,27,28,29,30)/p+1.
What are the key properties of 3,5-dichloro-2-(3,6-dihydroxy-2,4,5,7-tetraiodoxanthen-10-ium-9-yl)benzoic acid?
3,5-dichloro-2-(3,6-dihydroxy-2,4,5,7-tetraiodoxanthen-10-ium-9-yl)benzoic acid has a molecular weight of 905.79 g/mol, XLogP of 8.37, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-(3,6-dihydroxy-2,4,5,7-tetraiodoxanthen-10-ium-9-yl)benzoic acid is sourced from PubChem (CID 10170097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).