(5-bromo-2-iodo-3-methoxyphenyl) trifluoromethanesulfonate

C8H5BrF3IO4S — CID 177474316

IUPAC(5-bromo-2-iodo-3-methoxyphenyl) trifluoromethanesulfonate
SMILESCOc1cc(Br)cc(OS(=O)(=O)C(F)(F)F)c1I
InChIInChI=1S/C8H5BrF3IO4S/c1-16-5-2-4(9)3-6(7(5)13)17-18(14,15)8(10,11)12/h2-3H,1H3
InChIKeyHWRDBOYHXNLSSP-UHFFFAOYSA-N
MW460.99 g/mol
LogP3.29
Rot. Bonds3

About (5-bromo-2-iodo-3-methoxyphenyl) trifluoromethanesulfonate

(5-bromo-2-iodo-3-methoxyphenyl) trifluoromethanesulfonate (PubChem CID 177474316) has the molecular formula C8H5BrF3IO4S and a molecular weight of 460.99 g/mol. Its IUPAC name is (5-bromo-2-iodo-3-methoxyphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-bromo-2-iodo-3-methoxyphenyl) trifluoromethanesulfonate
PubChem CID177474316
Molecular FormulaC8H5BrF3IO4S
Molecular Weight460.99 g/mol
Exact Mass459.81
IUPAC Name(5-bromo-2-iodo-3-methoxyphenyl) trifluoromethanesulfonate
SMILESCOc1cc(Br)cc(OS(=O)(=O)C(F)(F)F)c1I
InChIInChI=1S/C8H5BrF3IO4S/c1-16-5-2-4(9)3-6(7(5)13)17-18(14,15)8(10,11)12/h2-3H,1H3
InChIKeyHWRDBOYHXNLSSP-UHFFFAOYSA-N
XLogP3.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.99
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-iodo-3-methoxy-5-methylsulfanylphenyl) trifluoromethanesulfonate
CID 177414534
4-bromo-3-methoxy-5-(trifluoromethylsulfonyloxy)benzoic acid
CID 154356835
(2-bromo-4-iodophenyl) trifluoromethanesulfonate
CID 138967530
(2,3-dimethoxyphenyl) trifluoromethanesulfonate
CID 22096593
(5-hydroxy-3-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate
CID 122231823
[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
CID 146535593
(5-bromo-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate
CID 132606114
[3,7-bis(methylsulfanyl)-6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate
CID 71486364
(3,7-dibromo-6-methylnaphthalen-2-yl) trifluoromethanesulfonate;3,7-dibromonaphthalene-2,6-diol;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 159303237
(5-formyl-2-methoxy-4-methylphenyl) trifluoromethanesulfonate
CID 101194457
(4-formyl-2,6-dimethoxyphenyl) trifluoromethanesulfonate
CID 11045242
dimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate
CID 11974867

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-iodo-3-methoxyphenyl) trifluoromethanesulfonate?
The IUPAC name of (5-bromo-2-iodo-3-methoxyphenyl) trifluoromethanesulfonate (CID 177474316) is (5-bromo-2-iodo-3-methoxyphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (5-bromo-2-iodo-3-methoxyphenyl) trifluoromethanesulfonate?
The canonical SMILES for (5-bromo-2-iodo-3-methoxyphenyl) trifluoromethanesulfonate is COc1cc(Br)cc(OS(=O)(=O)C(F)(F)F)c1I.
What is the InChIKey of (5-bromo-2-iodo-3-methoxyphenyl) trifluoromethanesulfonate?
The InChIKey is HWRDBOYHXNLSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3IO4S/c1-16-5-2-4(9)3-6(7(5)13)17-18(14,15)8(10,11)12/h2-3H,1H3.
What are the key properties of (5-bromo-2-iodo-3-methoxyphenyl) trifluoromethanesulfonate?
(5-bromo-2-iodo-3-methoxyphenyl) trifluoromethanesulfonate has a molecular weight of 460.99 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-iodo-3-methoxyphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 177474316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).