3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid

C14H9I3O5S — CID 146531330

IUPAC3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)ccc1OC(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C14H9I3O5S/c1-7-4-9(23(19,20)21)2-3-12(7)22-14(18)10-5-8(15)6-11(16)13(10)17/h2-6H,1H3,(H,19,20,21)
InChIKeyYFIYBHVLJUAWAY-UHFFFAOYSA-N
MW670.00 g/mol
LogP4.27
Rot. Bonds3

About 3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid

3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid (PubChem CID 146531330) has the molecular formula C14H9I3O5S and a molecular weight of 670.00 g/mol. Its IUPAC name is 3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid.

Molecular Properties

Compound Name3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid
PubChem CID146531330
Molecular FormulaC14H9I3O5S
Molecular Weight670.00 g/mol
Exact Mass669.73
IUPAC Name3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)ccc1OC(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C14H9I3O5S/c1-7-4-9(23(19,20)21)2-3-12(7)22-14(18)10-5-8(15)6-11(16)13(10)17/h2-6H,1H3,(H,19,20,21)
InChIKeyYFIYBHVLJUAWAY-UHFFFAOYSA-N
XLogP4.27
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.00
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 153471808
2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid
CID 153471718
4-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-2,6-diiodobenzenesulfonic acid
CID 177131906
2-(2,5-dimethylphenoxy)carbonyl-5-sulfobenzoic acid
CID 88801994
2-[2,4-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoroethanesulfonate
CID 140828227
2,5-dicyclopentyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 153471736
3,3,3-trifluoro-2-[3-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 166044366
5-methyl-2-propan-2-yl-4-(2,3,4-triiodobenzoyl)oxybenzenesulfonic acid
CID 170531041
[bis-phosphanylidene-[2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyphenyl]-λ6-sulfanyl]phosphanide
CID 171721937
1-(2,3,5-triiodophenyl)ethanone
CID 66827286
2,3-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonic acid
CID 153471677
5-methyl-2-propan-2-yl-4-(2,3,4-triiodophenoxy)carbonylbenzenesulfonic acid
CID 176623747

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid?
The IUPAC name of 3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid (CID 146531330) is 3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid.
What is the SMILES notation for 3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid?
The canonical SMILES for 3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid is Cc1cc(S(=O)(=O)O)ccc1OC(=O)c1cc(I)cc(I)c1I.
What is the InChIKey of 3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid?
The InChIKey is YFIYBHVLJUAWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9I3O5S/c1-7-4-9(23(19,20)21)2-3-12(7)22-14(18)10-5-8(15)6-11(16)13(10)17/h2-6H,1H3,(H,19,20,21).
What are the key properties of 3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid?
3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid has a molecular weight of 670.00 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid is sourced from PubChem (CID 146531330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).