3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate

C14H8I3O5S- — CID 153471808

IUPAC3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
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)/p-1
InChIKeyYFIYBHVLJUAWAY-UHFFFAOYSA-M
MW668.99 g/mol
LogP3.93
Rot. Bonds3

About 3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate

3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate (PubChem CID 153471808) has the molecular formula C14H8I3O5S- and a molecular weight of 668.99 g/mol. Its IUPAC name is 3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate.

Molecular Properties

Compound Name3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
PubChem CID153471808
Molecular FormulaC14H8I3O5S-
Molecular Weight668.99 g/mol
Exact Mass668.72
IUPAC Name3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
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)/p-1
InChIKeyYFIYBHVLJUAWAY-UHFFFAOYSA-M
XLogP3.93
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.99
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)oxybenzenesulfonic acid
CID 146531330
3-nitro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonate
CID 176596861
2,5-dicyclopentyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 153471736
2-[2,4-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoroethanesulfonate
CID 140828227
4-(2,3-diiodobenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 170530917
2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid
CID 153471718
4-(2,4,6-triiodophenoxy)carbonylbenzenesulfonate
CID 171055412
4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-sulfonate
CID 153471751
2,6-dicyclohexyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 170531052
[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
trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxyphenyl]azanide
CID 162466853

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate?
The IUPAC name of 3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate (CID 153471808) is 3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate.
What is the SMILES notation for 3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate?
The canonical SMILES for 3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate 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)oxybenzenesulfonate?
The InChIKey is YFIYBHVLJUAWAY-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate?
3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate has a molecular weight of 668.99 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate is sourced from PubChem (CID 153471808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).