3-methyl-2-phenyliodoniobenzoate

C42H33I3O6 — CID 139092653

IUPAC3-methyl-2-phenyliodoniobenzoate
SMILESCc1cccc(C(=O)[O-])c1[I+]c1ccccc1.Cc1cccc(C(=O)[O-])c1[I+]c1ccccc1.Cc1cccc(C(=O)[O-])c1[I+]c1ccccc1
InChIInChI=1S/3C14H11IO2/c3*1-10-6-5-9-12(14(16)17)13(10)15-11-7-3-2-4-8-11/h3*2-9H,1H3
InChIKeyZCAJOPBGVJAALF-UHFFFAOYSA-N
MW1014.43 g/mol
LogP-4.54
Rot. Bonds9

About 3-methyl-2-phenyliodoniobenzoate

3-methyl-2-phenyliodoniobenzoate (PubChem CID 139092653) has the molecular formula C42H33I3O6 and a molecular weight of 1014.43 g/mol. Its IUPAC name is 3-methyl-2-phenyliodoniobenzoate.

Molecular Properties

Compound Name3-methyl-2-phenyliodoniobenzoate
PubChem CID139092653
Molecular FormulaC42H33I3O6
Molecular Weight1014.43 g/mol
Exact Mass1013.94
IUPAC Name3-methyl-2-phenyliodoniobenzoate
SMILESCc1cccc(C(=O)[O-])c1[I+]c1ccccc1.Cc1cccc(C(=O)[O-])c1[I+]c1ccccc1.Cc1cccc(C(=O)[O-])c1[I+]c1ccccc1
InChIInChI=1S/3C14H11IO2/c3*1-10-6-5-9-12(14(16)17)13(10)15-11-7-3-2-4-8-11/h3*2-9H,1H3
InChIKeyZCAJOPBGVJAALF-UHFFFAOYSA-N
XLogP-4.54
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001014.43
LogP ≤ 5-4.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Stannane, benzoyloxytriphenyl-
CID 16684201
Bis(3-methylbenzoyl) peroxide
CID 14121487
Cadmium m-toluate
CID 163181
Stannane, bis(benzoyloxy)diphenyl-
CID 16683523
Aluminum, bis(benzoato-kappaO)(2-ethylhexanoato-kappaO)tri-mu-oxotri-, cyclo
CID 162394119
1,3,5-Tris(2-carboxyphenyl)benzene
CID 21428532
4-(4-(3,5-Bis(4-(4-carboxyphenyl)phenyl)phenyl)phenyl)benzoic acid
CID 59567202
Benzoic acid, 3-methyl-, zinc salt (2:1)
CID 163182
Benzoic acid, 3-methyl-, barium salt (2:1)
CID 56843688
Ramizol
CID 53240412
Benzoic acid, 2-iodo-, diphenylsilylene ester
CID 3075959
2,2'-(Diphenylsilanediyl)bis(4-iodobenzoic acid)
CID 3075960

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-phenyliodoniobenzoate?
The IUPAC name of 3-methyl-2-phenyliodoniobenzoate (CID 139092653) is 3-methyl-2-phenyliodoniobenzoate.
What is the SMILES notation for 3-methyl-2-phenyliodoniobenzoate?
The canonical SMILES for 3-methyl-2-phenyliodoniobenzoate is Cc1cccc(C(=O)[O-])c1[I+]c1ccccc1.Cc1cccc(C(=O)[O-])c1[I+]c1ccccc1.Cc1cccc(C(=O)[O-])c1[I+]c1ccccc1.
What is the InChIKey of 3-methyl-2-phenyliodoniobenzoate?
The InChIKey is ZCAJOPBGVJAALF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C14H11IO2/c3*1-10-6-5-9-12(14(16)17)13(10)15-11-7-3-2-4-8-11/h3*2-9H,1H3.
What are the key properties of 3-methyl-2-phenyliodoniobenzoate?
3-methyl-2-phenyliodoniobenzoate has a molecular weight of 1014.43 g/mol, XLogP of -4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-phenyliodoniobenzoate is sourced from PubChem (CID 139092653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).