1,1-difluoro-2-[2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-oxoethanesulfonate

C13H12F2IO7S- — CID 176755594

IUPAC1,1-difluoro-2-[2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-oxoethanesulfonate
SMILESCC(C)(C)OC(=O)c1ccc(I)c(OC(=O)C(F)(F)S(=O)(=O)[O-])c1
InChIInChI=1S/C13H13F2IO7S/c1-12(2,3)23-10(17)7-4-5-8(16)9(6-7)22-11(18)13(14,15)24(19,20)21/h4-6H,1-3H3,(H,19,20,21)/p-1
InChIKeyIQTFOYPNOQNVLB-UHFFFAOYSA-M
MW477.20 g/mol
LogP2.29
Rot. Bonds4

About 1,1-difluoro-2-[2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-oxoethanesulfonate

1,1-difluoro-2-[2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-oxoethanesulfonate (PubChem CID 176755594) has the molecular formula C13H12F2IO7S- and a molecular weight of 477.20 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-oxoethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-oxoethanesulfonate
PubChem CID176755594
Molecular FormulaC13H12F2IO7S-
Molecular Weight477.20 g/mol
Exact Mass476.93
IUPAC Name1,1-difluoro-2-[2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-oxoethanesulfonate
SMILESCC(C)(C)OC(=O)c1ccc(I)c(OC(=O)C(F)(F)S(=O)(=O)[O-])c1
InChIInChI=1S/C13H13F2IO7S/c1-12(2,3)23-10(17)7-4-5-8(16)9(6-7)22-11(18)13(14,15)24(19,20)21/h4-6H,1-3H3,(H,19,20,21)/p-1
InChIKeyIQTFOYPNOQNVLB-UHFFFAOYSA-M
XLogP2.29
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.20
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1,1-difluoro-2-[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]tellanylphenoxy]-2-oxoethanesulfonate
CID 165156294
1,1-difluoro-2-[[4-[4-iodo-3-(1-methoxy-2,2-dimethylpropoxy)benzoyl]oxy-1-adamantyl]methoxy]-2-oxoethanesulfonate
CID 171598063
2-(3-acetyloxy-4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide
CID 162466851
tert-butyl 4-formyl-3-methoxybenzoate
CID 10513965
1,1-difluoro-2-(6-hydroxynaphthalen-2-yl)oxy-2-oxoethanesulfonate
CID 140670191
tert-butyl 3-iodobenzoate
CID 18386959
tert-butyl 4-ethoxy-3-sulfamoylbenzoate
CID 65380420
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 3-bromo-4-(trifluoromethyl)benzoate
CID 155289042
6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid
CID 23021695
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
1-[4-iodo-3-(trifluoromethoxy)phenyl]ethanone
CID 170909672

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-oxoethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-oxoethanesulfonate (CID 176755594) is 1,1-difluoro-2-[2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-oxoethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-oxoethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-oxoethanesulfonate is CC(C)(C)OC(=O)c1ccc(I)c(OC(=O)C(F)(F)S(=O)(=O)[O-])c1.
What is the InChIKey of 1,1-difluoro-2-[2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-oxoethanesulfonate?
The InChIKey is IQTFOYPNOQNVLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13F2IO7S/c1-12(2,3)23-10(17)7-4-5-8(16)9(6-7)22-11(18)13(14,15)24(19,20)21/h4-6H,1-3H3,(H,19,20,21)/p-1.
What are the key properties of 1,1-difluoro-2-[2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-oxoethanesulfonate?
1,1-difluoro-2-[2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-oxoethanesulfonate has a molecular weight of 477.20 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-oxoethanesulfonate is sourced from PubChem (CID 176755594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).