(3-chloro-4-methoxyphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate

C17H17ClF3IO4S — CID 175669123

IUPAC(3-chloro-4-methoxyphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate
SMILESCOc1ccc([I+]c2c(C)cc(C)cc2C)cc1Cl.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H17ClIO.CHF3O3S/c1-10-7-11(2)16(12(3)8-10)18-13-5-6-15(19-4)14(17)9-13;2-1(3,4)8(5,6)7/h5-9H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyOONUFRNDVPBRMS-UHFFFAOYSA-M
MW536.74 g/mol
LogP1.45
Rot. Bonds3

About (3-chloro-4-methoxyphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate

(3-chloro-4-methoxyphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate (PubChem CID 175669123) has the molecular formula C17H17ClF3IO4S and a molecular weight of 536.74 g/mol. Its IUPAC name is (3-chloro-4-methoxyphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-chloro-4-methoxyphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate
PubChem CID175669123
Molecular FormulaC17H17ClF3IO4S
Molecular Weight536.74 g/mol
Exact Mass535.95
IUPAC Name(3-chloro-4-methoxyphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate
SMILESCOc1ccc([I+]c2c(C)cc(C)cc2C)cc1Cl.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H17ClIO.CHF3O3S/c1-10-7-11(2)16(12(3)8-10)18-13-5-6-15(19-4)14(17)9-13;2-1(3,4)8(5,6)7/h5-9H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyOONUFRNDVPBRMS-UHFFFAOYSA-M
XLogP1.45
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.74
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

bis(3-methoxyphenyl)iodanium;trifluoromethanesulfonate
CID 175669103
bis(4-chlorophenyl)iodanium;trifluoromethanesulfonate
CID 22389797
(2-fluorophenyl)-(2,4,6-trimethylphenyl)iodanium;1-fluoro-2-(trifluoromethylsulfonyl)benzene;trifluoromethanesulfonate
CID 159275388
azane;4-methoxy-1,2-dimethylbenzene;osmium(2+);bis(trifluoromethanesulfonate)
CID 11146932
1-(3-chloro-4-methoxyphenyl)sulfonylethanone
CID 117037093
4-methylbenzenesulfonate;phenyl-(2,4,6-trimethylphenyl)iodanium
CID 172789207
diphenyl-[4-[4-(2,4,6-trimethylphenyl)iodoniophenyl]sulfanylphenyl]sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 87706394
N-(3-chloro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 1314189
(2,4-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate
CID 2193492
3-chloro-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 92675602
N'-(2-chloro-4,6-dimethylphenyl)-N-(3-chloro-4-methoxyphenyl)oxamide
CID 108501287
N-(3-chloro-4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 1211062

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methoxyphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate?
The IUPAC name of (3-chloro-4-methoxyphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate (CID 175669123) is (3-chloro-4-methoxyphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate.
What is the SMILES notation for (3-chloro-4-methoxyphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate?
The canonical SMILES for (3-chloro-4-methoxyphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate is COc1ccc([I+]c2c(C)cc(C)cc2C)cc1Cl.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (3-chloro-4-methoxyphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate?
The InChIKey is OONUFRNDVPBRMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17ClIO.CHF3O3S/c1-10-7-11(2)16(12(3)8-10)18-13-5-6-15(19-4)14(17)9-13;2-1(3,4)8(5,6)7/h5-9H,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (3-chloro-4-methoxyphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate?
(3-chloro-4-methoxyphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate has a molecular weight of 536.74 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methoxyphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate is sourced from PubChem (CID 175669123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).