3-chloro-4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)benzoic acid

C13H6ClF11O3 — CID 54355557

IUPAC3-chloro-4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)benzoic acid
SMILESO=C(O)c1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C13H6ClF11O3/c14-6-3-5(8(26)27)1-2-7(6)28-4-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)25/h1-3H,4H2,(H,26,27)
InChIKeyUIWAGXMCXHCQLU-UHFFFAOYSA-N
MW454.62 g/mol
LogP5.52
Rot. Bonds7

About 3-chloro-4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)benzoic acid

3-chloro-4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)benzoic acid (PubChem CID 54355557) has the molecular formula C13H6ClF11O3 and a molecular weight of 454.62 g/mol. Its IUPAC name is 3-chloro-4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)benzoic acid
PubChem CID54355557
Molecular FormulaC13H6ClF11O3
Molecular Weight454.62 g/mol
Exact Mass453.98
IUPAC Name3-chloro-4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)benzoic acid
SMILESO=C(O)c1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C13H6ClF11O3/c14-6-3-5(8(26)27)1-2-7(6)28-4-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)25/h1-3H,4H2,(H,26,27)
InChIKeyUIWAGXMCXHCQLU-UHFFFAOYSA-N
XLogP5.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[2-(4-fluorophenoxy)ethoxy]benzoic acid
CID 45418727
3-chloro-4-[2-(methylamino)-2-oxoethoxy]benzoic acid
CID 60693388
3-chloro-4-(4-methoxybutoxy)benzoic acid
CID 104646800
3-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzoyl chloride
CID 19913440
3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
3-chloro-4-(2-methylsulfanylethoxy)benzoic acid
CID 115573666
3-chloro-4-[(4-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 114847654
3-chloro-4-[2-(methoxycarbonylamino)-2-oxoethoxy]benzoic acid
CID 60676405
3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzoic acid
CID 60651644
3-chloro-4-(3-methoxy-3-oxopropoxy)benzoic acid
CID 63947885
4-[(4-carbamoylphenyl)methoxy]-3-chlorobenzoic acid
CID 60711874

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)benzoic acid?
The IUPAC name of 3-chloro-4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)benzoic acid (CID 54355557) is 3-chloro-4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)benzoic acid.
What is the SMILES notation for 3-chloro-4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)benzoic acid?
The canonical SMILES for 3-chloro-4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)benzoic acid is O=C(O)c1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)benzoic acid?
The InChIKey is UIWAGXMCXHCQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF11O3/c14-6-3-5(8(26)27)1-2-7(6)28-4-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)25/h1-3H,4H2,(H,26,27).
What are the key properties of 3-chloro-4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)benzoic acid?
3-chloro-4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)benzoic acid has a molecular weight of 454.62 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)benzoic acid is sourced from PubChem (CID 54355557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).