1,1-difluoro-2-[4-(4-iodo-2-methylphenoxy)phenoxy]-2-oxoethanesulfonic acid

C15H11F2IO6S — CID 167060607

IUPAC1,1-difluoro-2-[4-(4-iodo-2-methylphenoxy)phenoxy]-2-oxoethanesulfonic acid
SMILESCc1cc(I)ccc1Oc1ccc(OC(=O)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C15H11F2IO6S/c1-9-8-10(18)2-7-13(9)23-11-3-5-12(6-4-11)24-14(19)15(16,17)25(20,21)22/h2-8H,1H3,(H,20,21,22)
InChIKeyQTYUONUNTUSEGH-UHFFFAOYSA-N
MW484.21 g/mol
LogP3.78
Rot. Bonds5

About 1,1-difluoro-2-[4-(4-iodo-2-methylphenoxy)phenoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[4-(4-iodo-2-methylphenoxy)phenoxy]-2-oxoethanesulfonic acid (PubChem CID 167060607) has the molecular formula C15H11F2IO6S and a molecular weight of 484.21 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-(4-iodo-2-methylphenoxy)phenoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[4-(4-iodo-2-methylphenoxy)phenoxy]-2-oxoethanesulfonic acid
PubChem CID167060607
Molecular FormulaC15H11F2IO6S
Molecular Weight484.21 g/mol
Exact Mass483.93
IUPAC Name1,1-difluoro-2-[4-(4-iodo-2-methylphenoxy)phenoxy]-2-oxoethanesulfonic acid
SMILESCc1cc(I)ccc1Oc1ccc(OC(=O)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C15H11F2IO6S/c1-9-8-10(18)2-7-13(9)23-11-3-5-12(6-4-11)24-14(19)15(16,17)25(20,21)22/h2-8H,1H3,(H,20,21,22)
InChIKeyQTYUONUNTUSEGH-UHFFFAOYSA-N
XLogP3.78
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.21
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-iodo-2-methylphenoxy)benzoic acid
CID 165024392
1,1-difluoro-2-(4-hydroxy-3,5-diiodophenoxy)-2-oxoethanesulfonic acid
CID 174250302
1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxyphenoxy]ethanesulfonic acid
CID 159370302
2-(4-ethylphenoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 140653925
2-[3-bromo-4-(2-bromopropanoyloxy)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 159659765
2-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 167356447
1,1-difluoro-2-[4-(2-iodo-2-methylpropanoyl)oxynaphthalen-1-yl]oxy-2-oxoethanesulfonic acid
CID 168852817
2-[4-(2-bromopropanoyloxy)-2,5-diiodophenoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 159659769
[2,5-dimethyl-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
CID 2752900
phenyl N-(3-methyl-4-phenoxyphenyl)carbamate
CID 139442804
2-(4-fluorophenoxy)-5-iodobenzoic acid
CID 70332778
Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1)
CID 57369946

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[4-(4-iodo-2-methylphenoxy)phenoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[4-(4-iodo-2-methylphenoxy)phenoxy]-2-oxoethanesulfonic acid (CID 167060607) is 1,1-difluoro-2-[4-(4-iodo-2-methylphenoxy)phenoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[4-(4-iodo-2-methylphenoxy)phenoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[4-(4-iodo-2-methylphenoxy)phenoxy]-2-oxoethanesulfonic acid is Cc1cc(I)ccc1Oc1ccc(OC(=O)C(F)(F)S(=O)(=O)O)cc1.
What is the InChIKey of 1,1-difluoro-2-[4-(4-iodo-2-methylphenoxy)phenoxy]-2-oxoethanesulfonic acid?
The InChIKey is QTYUONUNTUSEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2IO6S/c1-9-8-10(18)2-7-13(9)23-11-3-5-12(6-4-11)24-14(19)15(16,17)25(20,21)22/h2-8H,1H3,(H,20,21,22).
What are the key properties of 1,1-difluoro-2-[4-(4-iodo-2-methylphenoxy)phenoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[4-(4-iodo-2-methylphenoxy)phenoxy]-2-oxoethanesulfonic acid has a molecular weight of 484.21 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[4-(4-iodo-2-methylphenoxy)phenoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 167060607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).