5-(iodomethyl)-2-methoxy-1,3-dimethylbenzene;trifluoromethanesulfonic acid

C11H14F3IO4S — CID 173186766

IUPAC5-(iodomethyl)-2-methoxy-1,3-dimethylbenzene;trifluoromethanesulfonic acid
SMILESCOc1c(C)cc(CI)cc1C.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H13IO.CHF3O3S/c1-7-4-9(6-11)5-8(2)10(7)12-3;2-1(3,4)8(5,6)7/h4-5H,6H2,1-3H3;(H,5,6,7)
InChIKeyPFSDXXUSLVLEAB-UHFFFAOYSA-N
MW426.19 g/mol
LogP3.64
Rot. Bonds2

About 5-(iodomethyl)-2-methoxy-1,3-dimethylbenzene;trifluoromethanesulfonic acid

5-(iodomethyl)-2-methoxy-1,3-dimethylbenzene;trifluoromethanesulfonic acid (PubChem CID 173186766) has the molecular formula C11H14F3IO4S and a molecular weight of 426.19 g/mol. Its IUPAC name is 5-(iodomethyl)-2-methoxy-1,3-dimethylbenzene;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name5-(iodomethyl)-2-methoxy-1,3-dimethylbenzene;trifluoromethanesulfonic acid
PubChem CID173186766
Molecular FormulaC11H14F3IO4S
Molecular Weight426.19 g/mol
Exact Mass425.96
IUPAC Name5-(iodomethyl)-2-methoxy-1,3-dimethylbenzene;trifluoromethanesulfonic acid
SMILESCOc1c(C)cc(CI)cc1C.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H13IO.CHF3O3S/c1-7-4-9(6-11)5-8(2)10(7)12-3;2-1(3,4)8(5,6)7/h4-5H,6H2,1-3H3;(H,5,6,7)
InChIKeyPFSDXXUSLVLEAB-UHFFFAOYSA-N
XLogP3.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.19
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-3,5-dimethylbenzenesulfonic acid
CID 13356603
4-methoxy-3,5-dimethylphenol
CID 643378
N-[(4-methoxy-3,5-dimethylphenyl)methyl]-N-methylhydroxylamine
CID 82606327
4,4,4-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)butan-1-one
CID 83057195
magnesium;5-ethyl-2-methoxy-1,3-dimethylbenzene;bromide
CID 51346710
(4-methoxy-3,5-dimethylphenyl)methyl carbonochloridate
CID 83823720
2-(3,4-dimethoxy-5-methylphenyl)acetic acid
CID 70527445
[(4-methoxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 91366783
(2-iodosulfanyl-3,4-dimethoxy-5-methylphenyl) trifluoromethanesulfonate
CID 146619372
iodomethane;trifluoromethanesulfonic acid
CID 87959782
2-[(4-methoxy-3,5-dimethylphenyl)methylamino]-2-methylpropan-1-ol
CID 111112626
1-[(4-methoxy-3,5-dimethylphenyl)methyl]-3-methylurea
CID 115169183

Frequently Asked Questions

What is the IUPAC name of 5-(iodomethyl)-2-methoxy-1,3-dimethylbenzene;trifluoromethanesulfonic acid?
The IUPAC name of 5-(iodomethyl)-2-methoxy-1,3-dimethylbenzene;trifluoromethanesulfonic acid (CID 173186766) is 5-(iodomethyl)-2-methoxy-1,3-dimethylbenzene;trifluoromethanesulfonic acid.
What is the SMILES notation for 5-(iodomethyl)-2-methoxy-1,3-dimethylbenzene;trifluoromethanesulfonic acid?
The canonical SMILES for 5-(iodomethyl)-2-methoxy-1,3-dimethylbenzene;trifluoromethanesulfonic acid is COc1c(C)cc(CI)cc1C.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 5-(iodomethyl)-2-methoxy-1,3-dimethylbenzene;trifluoromethanesulfonic acid?
The InChIKey is PFSDXXUSLVLEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IO.CHF3O3S/c1-7-4-9(6-11)5-8(2)10(7)12-3;2-1(3,4)8(5,6)7/h4-5H,6H2,1-3H3;(H,5,6,7).
What are the key properties of 5-(iodomethyl)-2-methoxy-1,3-dimethylbenzene;trifluoromethanesulfonic acid?
5-(iodomethyl)-2-methoxy-1,3-dimethylbenzene;trifluoromethanesulfonic acid has a molecular weight of 426.19 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(iodomethyl)-2-methoxy-1,3-dimethylbenzene;trifluoromethanesulfonic acid is sourced from PubChem (CID 173186766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).