(2-iodo-3-methoxy-5-methylsulfanylphenyl) trifluoromethanesulfonate

C9H8F3IO4S2 — CID 177414534

IUPAC(2-iodo-3-methoxy-5-methylsulfanylphenyl) trifluoromethanesulfonate
SMILESCOc1cc(SC)cc(OS(=O)(=O)C(F)(F)F)c1I
InChIInChI=1S/C9H8F3IO4S2/c1-16-6-3-5(18-2)4-7(8(6)13)17-19(14,15)9(10,11)12/h3-4H,1-2H3
InChIKeyAYRRHRVHJAPJLC-UHFFFAOYSA-N
MW428.19 g/mol
LogP3.25
Rot. Bonds4

About (2-iodo-3-methoxy-5-methylsulfanylphenyl) trifluoromethanesulfonate

(2-iodo-3-methoxy-5-methylsulfanylphenyl) trifluoromethanesulfonate (PubChem CID 177414534) has the molecular formula C9H8F3IO4S2 and a molecular weight of 428.19 g/mol. Its IUPAC name is (2-iodo-3-methoxy-5-methylsulfanylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-iodo-3-methoxy-5-methylsulfanylphenyl) trifluoromethanesulfonate
PubChem CID177414534
Molecular FormulaC9H8F3IO4S2
Molecular Weight428.19 g/mol
Exact Mass427.89
IUPAC Name(2-iodo-3-methoxy-5-methylsulfanylphenyl) trifluoromethanesulfonate
SMILESCOc1cc(SC)cc(OS(=O)(=O)C(F)(F)F)c1I
InChIInChI=1S/C9H8F3IO4S2/c1-16-6-3-5(18-2)4-7(8(6)13)17-19(14,15)9(10,11)12/h3-4H,1-2H3
InChIKeyAYRRHRVHJAPJLC-UHFFFAOYSA-N
XLogP3.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.19
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(5-bromo-2-iodo-3-methoxyphenyl) trifluoromethanesulfonate
CID 177474316
[3,7-bis(methylsulfanyl)-6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate
CID 71486364
(2-methylsulfanylphenyl) trifluoromethanesulfonate
CID 71444001
2-fluoro-1,3-dimethoxy-5-methylsulfanylbenzene
CID 130925961
2-fluoro-1-iodo-3-methoxy-5-methylsulfanylbenzene
CID 171367916
(4-fluoro-2-iodophenyl) trifluoromethanesulfonate
CID 135038128
(2,3-dimethoxyphenyl) trifluoromethanesulfonate
CID 22096593
(5-hydroxy-3-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate
CID 122231823
(2-fluoro-6-methoxy-4-methylphenyl) trifluoromethanesulfonate
CID 150516413
4-bromo-3-methoxy-5-(trifluoromethylsulfonyloxy)benzoic acid
CID 154356835
[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
CID 146535593
(2-iodosulfanyl-3,4-dimethoxy-5-methylphenyl) trifluoromethanesulfonate
CID 146619372

Frequently Asked Questions

What is the IUPAC name of (2-iodo-3-methoxy-5-methylsulfanylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2-iodo-3-methoxy-5-methylsulfanylphenyl) trifluoromethanesulfonate (CID 177414534) is (2-iodo-3-methoxy-5-methylsulfanylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-iodo-3-methoxy-5-methylsulfanylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-iodo-3-methoxy-5-methylsulfanylphenyl) trifluoromethanesulfonate is COc1cc(SC)cc(OS(=O)(=O)C(F)(F)F)c1I.
What is the InChIKey of (2-iodo-3-methoxy-5-methylsulfanylphenyl) trifluoromethanesulfonate?
The InChIKey is AYRRHRVHJAPJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3IO4S2/c1-16-6-3-5(18-2)4-7(8(6)13)17-19(14,15)9(10,11)12/h3-4H,1-2H3.
What are the key properties of (2-iodo-3-methoxy-5-methylsulfanylphenyl) trifluoromethanesulfonate?
(2-iodo-3-methoxy-5-methylsulfanylphenyl) trifluoromethanesulfonate has a molecular weight of 428.19 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodo-3-methoxy-5-methylsulfanylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 177414534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).