(2-iodo-3-phenylmethoxyphenyl) trifluoromethanesulfonate

C14H10F3IO4S — CID 10983356

IUPAC(2-iodo-3-phenylmethoxyphenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(OCc2ccccc2)c1I)C(F)(F)F
InChIInChI=1S/C14H10F3IO4S/c15-14(16,17)23(19,20)22-12-8-4-7-11(13(12)18)21-9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyLGRWYNSNXGCOSH-UHFFFAOYSA-N
MW458.20 g/mol
LogP4.10
Rot. Bonds5

About (2-iodo-3-phenylmethoxyphenyl) trifluoromethanesulfonate

(2-iodo-3-phenylmethoxyphenyl) trifluoromethanesulfonate (PubChem CID 10983356) has the molecular formula C14H10F3IO4S and a molecular weight of 458.20 g/mol. Its IUPAC name is (2-iodo-3-phenylmethoxyphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-iodo-3-phenylmethoxyphenyl) trifluoromethanesulfonate
PubChem CID10983356
Molecular FormulaC14H10F3IO4S
Molecular Weight458.20 g/mol
Exact Mass457.93
IUPAC Name(2-iodo-3-phenylmethoxyphenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(OCc2ccccc2)c1I)C(F)(F)F
InChIInChI=1S/C14H10F3IO4S/c15-14(16,17)23(19,20)22-12-8-4-7-11(13(12)18)21-9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyLGRWYNSNXGCOSH-UHFFFAOYSA-N
XLogP4.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.20
LogP ≤ 54.10
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

3-[(4-Iodophenyl)methoxy]phenol
CID 65476812
1-Iodo-4-[(3-methoxyphenoxy)methyl]benzene
CID 65491716
2-Phenyl-ethenesulfonic acid 3-phenoxy-phenyl ester
CID 5829359
7-Phenylmethoxy-1,2lambda6-benzoxathiine 2,2-dioxide
CID 71728127
1,1,1-Trifluoro-5-(3-phenylmethoxyphenoxy)pentan-2-one
CID 25017856
Benzyl 3-methoxyphenyl ether
CID 140635
1-Fluoro-4-[(3-methoxyphenoxy)methyl]benzene
CID 59165653
3-{[3-(Trifluoromethyl)phenyl]methoxy}phenol
CID 43326369
4-Biphenylyl(2,4,6-trimethoxyphenyl)iodonium Trifluoromethanesulfonate
CID 132274944
1-Fluoro-3-((3-methoxyphenoxy)methyl)benzene
CID 12180960
[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] methanesulfonate
CID 15078085
(4-Phenylmethoxyphenyl) trifluoromethanesulfonate
CID 18788594

Frequently Asked Questions

What is the IUPAC name of (2-iodo-3-phenylmethoxyphenyl) trifluoromethanesulfonate?
The IUPAC name of (2-iodo-3-phenylmethoxyphenyl) trifluoromethanesulfonate (CID 10983356) is (2-iodo-3-phenylmethoxyphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-iodo-3-phenylmethoxyphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-iodo-3-phenylmethoxyphenyl) trifluoromethanesulfonate is O=S(=O)(Oc1cccc(OCc2ccccc2)c1I)C(F)(F)F.
What is the InChIKey of (2-iodo-3-phenylmethoxyphenyl) trifluoromethanesulfonate?
The InChIKey is LGRWYNSNXGCOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3IO4S/c15-14(16,17)23(19,20)22-12-8-4-7-11(13(12)18)21-9-10-5-2-1-3-6-10/h1-8H,9H2.
What are the key properties of (2-iodo-3-phenylmethoxyphenyl) trifluoromethanesulfonate?
(2-iodo-3-phenylmethoxyphenyl) trifluoromethanesulfonate has a molecular weight of 458.20 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodo-3-phenylmethoxyphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 10983356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).