4-(2-chloro-5-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid

C13H4ClF4IO5S — CID 153471634

IUPAC4-(2-chloro-5-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1cc(I)ccc1Cl
InChIInChI=1S/C13H4ClF4IO5S/c14-6-2-1-4(19)3-5(6)13(20)24-11-7(15)9(17)12(25(21,22)23)10(18)8(11)16/h1-3H,(H,21,22,23)
InChIKeyCYSMBPGQSGDVSY-UHFFFAOYSA-N
MW510.59 g/mol
LogP3.97
Rot. Bonds3

About 4-(2-chloro-5-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid

4-(2-chloro-5-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 153471634) has the molecular formula C13H4ClF4IO5S and a molecular weight of 510.59 g/mol. Its IUPAC name is 4-(2-chloro-5-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

Compound Name4-(2-chloro-5-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
PubChem CID153471634
Molecular FormulaC13H4ClF4IO5S
Molecular Weight510.59 g/mol
Exact Mass509.84
IUPAC Name4-(2-chloro-5-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1cc(I)ccc1Cl
InChIInChI=1S/C13H4ClF4IO5S/c14-6-2-1-4(19)3-5(6)13(20)24-11-7(15)9(17)12(25(21,22)23)10(18)8(11)16/h1-3H,(H,21,22,23)
InChIKeyCYSMBPGQSGDVSY-UHFFFAOYSA-N
XLogP3.97
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 53.97
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

2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid
CID 153471718
2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonic acid
CID 153471684
2,3,5,6-tetrafluoro-4-[2-oxo-2-[3-(2,4,6-triiodophenoxy)carbonylnaphthalen-2-yl]ethyl]benzenesulfonic acid
CID 176596858
(2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoate
CID 23398487
4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58363921
(2,3,4,5,6-pentafluorophenyl) 3,4,5-trifluoro-2-(2-fluoro-4-iodoanilino)benzoate
CID 23398481
1,3,4,5,7,8-hexafluoro-6-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-2-sulfonic acid
CID 176596798
2,6-diiodo-4-[2,3,4,5-tetraiodo-6-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid
CID 177131637
2,3,5,6-tetrafluoro-4-[2-(4-iodobenzoyl)oxyethoxy]benzenesulfonic acid
CID 176596866
2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylbenzoyl)oxybenzenesulfonic acid
CID 176604931
2,3,5,6-tetrafluoro-4-[10-(2,4,6-tribromobenzoyl)oxyanthracene-9-carbonyl]oxybenzenesulfonic acid
CID 176596733
(2,3,4,5,6-pentafluorophenyl) 5-iodo-2-[4-[(1S)-1-(methanesulfonamido)ethyl]phenyl]sulfonylbenzoate
CID 89073137

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
The IUPAC name of 4-(2-chloro-5-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 153471634) is 4-(2-chloro-5-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid.
What is the SMILES notation for 4-(2-chloro-5-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
The canonical SMILES for 4-(2-chloro-5-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid is O=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1cc(I)ccc1Cl.
What is the InChIKey of 4-(2-chloro-5-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
The InChIKey is CYSMBPGQSGDVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4ClF4IO5S/c14-6-2-1-4(19)3-5(6)13(20)24-11-7(15)9(17)12(25(21,22)23)10(18)8(11)16/h1-3H,(H,21,22,23).
What are the key properties of 4-(2-chloro-5-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
4-(2-chloro-5-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 510.59 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 153471634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).