4-[2-(4-iodo-2-methoxyphenyl)-3-(4-nitrophenyl)-1H-tetrazol-5-yl]benzene-1,3-disulfonic acid

C20H16IN5O9S2 — CID 91163843

IUPAC4-[2-(4-iodo-2-methoxyphenyl)-3-(4-nitrophenyl)-1H-tetrazol-5-yl]benzene-1,3-disulfonic acid
SMILESCOc1cc(I)ccc1N1NC(c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H16IN5O9S2/c1-35-18-10-12(21)2-9-17(18)25-23-20(22-24(25)13-3-5-14(6-4-13)26(27)28)16-8-7-15(36(29,30)31)11-19(16)37(32,33)34/h2-11H,1H3,(H,22,23)(H,29,30,31)(H,32,33,34)
InChIKeyVWKURQAIPBITKT-UHFFFAOYSA-N
MW661.41 g/mol
LogP2.81
Rot. Bonds7

About 4-[2-(4-iodo-2-methoxyphenyl)-3-(4-nitrophenyl)-1H-tetrazol-5-yl]benzene-1,3-disulfonic acid

4-[2-(4-iodo-2-methoxyphenyl)-3-(4-nitrophenyl)-1H-tetrazol-5-yl]benzene-1,3-disulfonic acid (PubChem CID 91163843) has the molecular formula C20H16IN5O9S2 and a molecular weight of 661.41 g/mol. Its IUPAC name is 4-[2-(4-iodo-2-methoxyphenyl)-3-(4-nitrophenyl)-1H-tetrazol-5-yl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-[2-(4-iodo-2-methoxyphenyl)-3-(4-nitrophenyl)-1H-tetrazol-5-yl]benzene-1,3-disulfonic acid
PubChem CID91163843
Molecular FormulaC20H16IN5O9S2
Molecular Weight661.41 g/mol
Exact Mass660.94
IUPAC Name4-[2-(4-iodo-2-methoxyphenyl)-3-(4-nitrophenyl)-1H-tetrazol-5-yl]benzene-1,3-disulfonic acid
SMILESCOc1cc(I)ccc1N1NC(c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H16IN5O9S2/c1-35-18-10-12(21)2-9-17(18)25-23-20(22-24(25)13-3-5-14(6-4-13)26(27)28)16-8-7-15(36(29,30)31)11-19(16)37(32,33)34/h2-11H,1H3,(H,22,23)(H,29,30,31)(H,32,33,34)
InChIKeyVWKURQAIPBITKT-UHFFFAOYSA-N
XLogP2.81
TPSA191.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.41
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-iodo-2-methoxyphenyl)-3-(4-nitrophenyl)-1H-tetrazol-5-yl]benzene-1,3-disulfonic acid?
The IUPAC name of 4-[2-(4-iodo-2-methoxyphenyl)-3-(4-nitrophenyl)-1H-tetrazol-5-yl]benzene-1,3-disulfonic acid (CID 91163843) is 4-[2-(4-iodo-2-methoxyphenyl)-3-(4-nitrophenyl)-1H-tetrazol-5-yl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-[2-(4-iodo-2-methoxyphenyl)-3-(4-nitrophenyl)-1H-tetrazol-5-yl]benzene-1,3-disulfonic acid?
The canonical SMILES for 4-[2-(4-iodo-2-methoxyphenyl)-3-(4-nitrophenyl)-1H-tetrazol-5-yl]benzene-1,3-disulfonic acid is COc1cc(I)ccc1N1NC(c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)=NN1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[2-(4-iodo-2-methoxyphenyl)-3-(4-nitrophenyl)-1H-tetrazol-5-yl]benzene-1,3-disulfonic acid?
The InChIKey is VWKURQAIPBITKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16IN5O9S2/c1-35-18-10-12(21)2-9-17(18)25-23-20(22-24(25)13-3-5-14(6-4-13)26(27)28)16-8-7-15(36(29,30)31)11-19(16)37(32,33)34/h2-11H,1H3,(H,22,23)(H,29,30,31)(H,32,33,34).
What are the key properties of 4-[2-(4-iodo-2-methoxyphenyl)-3-(4-nitrophenyl)-1H-tetrazol-5-yl]benzene-1,3-disulfonic acid?
4-[2-(4-iodo-2-methoxyphenyl)-3-(4-nitrophenyl)-1H-tetrazol-5-yl]benzene-1,3-disulfonic acid has a molecular weight of 661.41 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-iodo-2-methoxyphenyl)-3-(4-nitrophenyl)-1H-tetrazol-5-yl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 91163843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).