5-chloro-2-[3-(4-chloro-2-fluoro-6-iodophenoxy)propoxy]-1-fluoro-3-iodobenzene;4-chloro-2-fluoro-6-iodophenol;3-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate

C38H33Cl3F3I3O9S2 — CID 159265659

IUPAC5-chloro-2-[3-(4-chloro-2-fluoro-6-iodophenoxy)propoxy]-1-fluoro-3-iodobenzene;4-chloro-2-fluoro-6-iodophenol;3-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCOS(=O)(=O)c2ccc(C)cc2)cc1.Fc1cc(Cl)cc(I)c1OCCCOc1c(F)cc(Cl)cc1I.Oc1c(F)cc(Cl)cc1I
InChIInChI=1S/C17H20O6S2.C15H10Cl2F2I2O2.C6H3ClFIO/c1-14-4-8-16(9-5-14)24(18,19)22-12-3-13-23-25(20,21)17-10-6-15(2)7-11-17;16-8-4-10(18)14(12(20)6-8)22-2-1-3-23-15-11(19)5-9(17)7-13(15)21;7-3-1-4(8)6(10)5(9)2-3/h4-11H,3,12-13H2,1-2H3;4-7H,1-3H2;1-2,10H
InChIKeyKXBIKMMPGBJDTA-UHFFFAOYSA-N
MW1241.87 g/mol
LogP11.92
Rot. Bonds14

About 5-chloro-2-[3-(4-chloro-2-fluoro-6-iodophenoxy)propoxy]-1-fluoro-3-iodobenzene;4-chloro-2-fluoro-6-iodophenol;3-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate

5-chloro-2-[3-(4-chloro-2-fluoro-6-iodophenoxy)propoxy]-1-fluoro-3-iodobenzene;4-chloro-2-fluoro-6-iodophenol;3-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate (PubChem CID 159265659) has the molecular formula C38H33Cl3F3I3O9S2 and a molecular weight of 1241.87 g/mol. Its IUPAC name is 5-chloro-2-[3-(4-chloro-2-fluoro-6-iodophenoxy)propoxy]-1-fluoro-3-iodobenzene;4-chloro-2-fluoro-6-iodophenol;3-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name5-chloro-2-[3-(4-chloro-2-fluoro-6-iodophenoxy)propoxy]-1-fluoro-3-iodobenzene;4-chloro-2-fluoro-6-iodophenol;3-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate
PubChem CID159265659
Molecular FormulaC38H33Cl3F3I3O9S2
Molecular Weight1241.87 g/mol
Exact Mass1239.77
IUPAC Name5-chloro-2-[3-(4-chloro-2-fluoro-6-iodophenoxy)propoxy]-1-fluoro-3-iodobenzene;4-chloro-2-fluoro-6-iodophenol;3-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCOS(=O)(=O)c2ccc(C)cc2)cc1.Fc1cc(Cl)cc(I)c1OCCCOc1c(F)cc(Cl)cc1I.Oc1c(F)cc(Cl)cc1I
InChIInChI=1S/C17H20O6S2.C15H10Cl2F2I2O2.C6H3ClFIO/c1-14-4-8-16(9-5-14)24(18,19)22-12-3-13-23-25(20,21)17-10-6-15(2)7-11-17;16-8-4-10(18)14(12(20)6-8)22-2-1-3-23-15-11(19)5-9(17)7-13(15)21;7-3-1-4(8)6(10)5(9)2-3/h4-11H,3,12-13H2,1-2H3;4-7H,1-3H2;1-2,10H
InChIKeyKXBIKMMPGBJDTA-UHFFFAOYSA-N
XLogP11.92
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001241.87
LogP ≤ 511.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 5-chloro-2-[3-(4-chloro-2-fluoro-6-iodophenoxy)propoxy]-1-fluoro-3-iodobenzene;4-chloro-2-fluoro-6-iodophenol;3-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

3-[(4-chlorophenyl)-dimethylsilyl]propyl 4-methylbenzenesulfonate
CID 101011870
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
CID 59014857
CID 59014857
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
[(2S)-2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 118276750
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
3-propan-2-yloxypropyl 4-methylbenzenesulfonate
CID 87407021
undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(4-chloro-2-fluoro-6-iodophenoxy)propoxy]-1-fluoro-3-iodobenzene;4-chloro-2-fluoro-6-iodophenol;3-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate?
The IUPAC name of 5-chloro-2-[3-(4-chloro-2-fluoro-6-iodophenoxy)propoxy]-1-fluoro-3-iodobenzene;4-chloro-2-fluoro-6-iodophenol;3-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate (CID 159265659) is 5-chloro-2-[3-(4-chloro-2-fluoro-6-iodophenoxy)propoxy]-1-fluoro-3-iodobenzene;4-chloro-2-fluoro-6-iodophenol;3-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate.
What is the SMILES notation for 5-chloro-2-[3-(4-chloro-2-fluoro-6-iodophenoxy)propoxy]-1-fluoro-3-iodobenzene;4-chloro-2-fluoro-6-iodophenol;3-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate?
The canonical SMILES for 5-chloro-2-[3-(4-chloro-2-fluoro-6-iodophenoxy)propoxy]-1-fluoro-3-iodobenzene;4-chloro-2-fluoro-6-iodophenol;3-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCOS(=O)(=O)c2ccc(C)cc2)cc1.Fc1cc(Cl)cc(I)c1OCCCOc1c(F)cc(Cl)cc1I.Oc1c(F)cc(Cl)cc1I.
What is the InChIKey of 5-chloro-2-[3-(4-chloro-2-fluoro-6-iodophenoxy)propoxy]-1-fluoro-3-iodobenzene;4-chloro-2-fluoro-6-iodophenol;3-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate?
The InChIKey is KXBIKMMPGBJDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O6S2.C15H10Cl2F2I2O2.C6H3ClFIO/c1-14-4-8-16(9-5-14)24(18,19)22-12-3-13-23-25(20,21)17-10-6-15(2)7-11-17;16-8-4-10(18)14(12(20)6-8)22-2-1-3-23-15-11(19)5-9(17)7-13(15)21;7-3-1-4(8)6(10)5(9)2-3/h4-11H,3,12-13H2,1-2H3;4-7H,1-3H2;1-2,10H.
What are the key properties of 5-chloro-2-[3-(4-chloro-2-fluoro-6-iodophenoxy)propoxy]-1-fluoro-3-iodobenzene;4-chloro-2-fluoro-6-iodophenol;3-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate?
5-chloro-2-[3-(4-chloro-2-fluoro-6-iodophenoxy)propoxy]-1-fluoro-3-iodobenzene;4-chloro-2-fluoro-6-iodophenol;3-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate has a molecular weight of 1241.87 g/mol, XLogP of 11.92, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-(4-chloro-2-fluoro-6-iodophenoxy)propoxy]-1-fluoro-3-iodobenzene;4-chloro-2-fluoro-6-iodophenol;3-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate is sourced from PubChem (CID 159265659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).