[4-bromo-2-[2-(4-methylphenyl)sulfonyloxyacetyl]phenyl] acetate;1,1,1-triiodoethane

C19H18BrI3O6S — CID 91572079

IUPAC[4-bromo-2-[2-(4-methylphenyl)sulfonyloxyacetyl]phenyl] acetate;1,1,1-triiodoethane
SMILESCC(=O)Oc1ccc(Br)cc1C(=O)COS(=O)(=O)c1ccc(C)cc1.CC(I)(I)I
InChIInChI=1S/C17H15BrO6S.C2H3I3/c1-11-3-6-14(7-4-11)25(21,22)23-10-16(20)15-9-13(18)5-8-17(15)24-12(2)19;1-2(3,4)5/h3-9H,10H2,1-2H3;1H3
InChIKeyCSENCCGDIXGXBA-UHFFFAOYSA-N
MW835.03 g/mol
LogP6.24
Rot. Bonds6

About [4-bromo-2-[2-(4-methylphenyl)sulfonyloxyacetyl]phenyl] acetate;1,1,1-triiodoethane

[4-bromo-2-[2-(4-methylphenyl)sulfonyloxyacetyl]phenyl] acetate;1,1,1-triiodoethane (PubChem CID 91572079) has the molecular formula C19H18BrI3O6S and a molecular weight of 835.03 g/mol. Its IUPAC name is [4-bromo-2-[2-(4-methylphenyl)sulfonyloxyacetyl]phenyl] acetate;1,1,1-triiodoethane.

Molecular Properties

Compound Name[4-bromo-2-[2-(4-methylphenyl)sulfonyloxyacetyl]phenyl] acetate;1,1,1-triiodoethane
PubChem CID91572079
Molecular FormulaC19H18BrI3O6S
Molecular Weight835.03 g/mol
Exact Mass833.71
IUPAC Name[4-bromo-2-[2-(4-methylphenyl)sulfonyloxyacetyl]phenyl] acetate;1,1,1-triiodoethane
SMILESCC(=O)Oc1ccc(Br)cc1C(=O)COS(=O)(=O)c1ccc(C)cc1.CC(I)(I)I
InChIInChI=1S/C17H15BrO6S.C2H3I3/c1-11-3-6-14(7-4-11)25(21,22)23-10-16(20)15-9-13(18)5-8-17(15)24-12(2)19;1-2(3,4)5/h3-9H,10H2,1-2H3;1H3
InChIKeyCSENCCGDIXGXBA-UHFFFAOYSA-N
XLogP6.24
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.03
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-acetyl-4-bromophenyl) 4-methylbenzenesulfonate
CID 3827839
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
(3-chloro-2-oxopropyl) 4-methylbenzenesulfonate
CID 15642852
2-methylprop-2-enyl 4-methylbenzenesulfonate
CID 10955266
(2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenyl)sulfonyloxyacetate
CID 137375214
[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate
CID 139248913
phenacyl 4-bromobenzenesulfonate
CID 71336543
2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 170395974
3-bromo-4-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45329423
(2-acetyl-4-bromophenyl) 4-(trifluoromethyl)benzenesulfonate
CID 26949362
(2-acetyl-4-bromophenyl) 2-chloro-4-methylbenzenesulfonate
CID 32674080
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[2-(4-methylphenyl)sulfonyloxyacetyl]phenyl] acetate;1,1,1-triiodoethane?
The IUPAC name of [4-bromo-2-[2-(4-methylphenyl)sulfonyloxyacetyl]phenyl] acetate;1,1,1-triiodoethane (CID 91572079) is [4-bromo-2-[2-(4-methylphenyl)sulfonyloxyacetyl]phenyl] acetate;1,1,1-triiodoethane.
What is the SMILES notation for [4-bromo-2-[2-(4-methylphenyl)sulfonyloxyacetyl]phenyl] acetate;1,1,1-triiodoethane?
The canonical SMILES for [4-bromo-2-[2-(4-methylphenyl)sulfonyloxyacetyl]phenyl] acetate;1,1,1-triiodoethane is CC(=O)Oc1ccc(Br)cc1C(=O)COS(=O)(=O)c1ccc(C)cc1.CC(I)(I)I.
What is the InChIKey of [4-bromo-2-[2-(4-methylphenyl)sulfonyloxyacetyl]phenyl] acetate;1,1,1-triiodoethane?
The InChIKey is CSENCCGDIXGXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO6S.C2H3I3/c1-11-3-6-14(7-4-11)25(21,22)23-10-16(20)15-9-13(18)5-8-17(15)24-12(2)19;1-2(3,4)5/h3-9H,10H2,1-2H3;1H3.
What are the key properties of [4-bromo-2-[2-(4-methylphenyl)sulfonyloxyacetyl]phenyl] acetate;1,1,1-triiodoethane?
[4-bromo-2-[2-(4-methylphenyl)sulfonyloxyacetyl]phenyl] acetate;1,1,1-triiodoethane has a molecular weight of 835.03 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[2-(4-methylphenyl)sulfonyloxyacetyl]phenyl] acetate;1,1,1-triiodoethane is sourced from PubChem (CID 91572079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).