2-(3-chlorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate

C10H4ClF6O3- — CID 167333709

IUPAC2-(3-chlorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate
SMILESO=C(Oc1cccc(Cl)c1)C([O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H4ClF6O3/c11-5-2-1-3-6(4-5)20-7(18)8(19,9(12,13)14)10(15,16)17/h1-4H/q-1
InChIKeyVJPKJVYBPWFGOS-UHFFFAOYSA-N
MW321.58 g/mol
LogP2.47
Rot. Bonds2

About 2-(3-chlorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate

2-(3-chlorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate (PubChem CID 167333709) has the molecular formula C10H4ClF6O3- and a molecular weight of 321.58 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate.

Molecular Properties

Compound Name2-(3-chlorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate
PubChem CID167333709
Molecular FormulaC10H4ClF6O3-
Molecular Weight321.58 g/mol
Exact Mass320.98
IUPAC Name2-(3-chlorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate
SMILESO=C(Oc1cccc(Cl)c1)C([O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H4ClF6O3/c11-5-2-1-3-6(4-5)20-7(18)8(19,9(12,13)14)10(15,16)17/h1-4H/q-1
InChIKeyVJPKJVYBPWFGOS-UHFFFAOYSA-N
XLogP2.47
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.58
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91742559
2-(3,4-difluorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate
CID 167333701
(3-chlorophenyl) 2,2-dimethylbutanoate
CID 174788639
(3-chlorophenyl) 3-chlorobenzoate
CID 15128068
(3-chlorophenyl) 2-hydroxyacetate
CID 130620336
(3-chlorophenyl) prop-2-enoate
CID 10241458
(3-chlorophenyl) 2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate
CID 155026157
(3-chlorophenyl) 2-bromopropanoate
CID 87059196
(3-chlorophenyl) 3-methylbut-2-enoate
CID 12733013
(3-chlorophenyl) 2,2,2-trichloroethyl carbonate
CID 91713201
(3-chlorophenyl) 3-chloro-3-methylbutanoate
CID 15188066
(3-chlorophenyl) 2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;hydrochloride
CID 155026156

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate?
The IUPAC name of 2-(3-chlorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate (CID 167333709) is 2-(3-chlorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate.
What is the SMILES notation for 2-(3-chlorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate?
The canonical SMILES for 2-(3-chlorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate is O=C(Oc1cccc(Cl)c1)C([O-])(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(3-chlorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate?
The InChIKey is VJPKJVYBPWFGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClF6O3/c11-5-2-1-3-6(4-5)20-7(18)8(19,9(12,13)14)10(15,16)17/h1-4H/q-1.
What are the key properties of 2-(3-chlorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate?
2-(3-chlorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate has a molecular weight of 321.58 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate is sourced from PubChem (CID 167333709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).