[4-chloro-2-formyl-5-(trifluoromethyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C12H3ClF12O4S — CID 86674269

IUPAC[4-chloro-2-formyl-5-(trifluoromethyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=Cc1cc(Cl)c(C(F)(F)F)cc1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H3ClF12O4S/c13-6-1-4(3-26)7(2-5(6)8(14,15)16)29-30(27,28)12(24,25)10(19,20)9(17,18)11(21,22)23/h1-3H
InChIKeyRLDZIJGKAYAUPL-UHFFFAOYSA-N
MW506.65 g/mol
LogP5.31
Rot. Bonds6

About [4-chloro-2-formyl-5-(trifluoromethyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[4-chloro-2-formyl-5-(trifluoromethyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 86674269) has the molecular formula C12H3ClF12O4S and a molecular weight of 506.65 g/mol. Its IUPAC name is [4-chloro-2-formyl-5-(trifluoromethyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[4-chloro-2-formyl-5-(trifluoromethyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID86674269
Molecular FormulaC12H3ClF12O4S
Molecular Weight506.65 g/mol
Exact Mass505.92
IUPAC Name[4-chloro-2-formyl-5-(trifluoromethyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=Cc1cc(Cl)c(C(F)(F)F)cc1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H3ClF12O4S/c13-6-1-4(3-26)7(2-5(6)8(14,15)16)29-30(27,28)12(24,25)10(19,20)9(17,18)11(21,22)23/h1-3H
InChIKeyRLDZIJGKAYAUPL-UHFFFAOYSA-N
XLogP5.31
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-formyl-5-(trifluoromethyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [4-chloro-2-formyl-5-(trifluoromethyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 86674269) is [4-chloro-2-formyl-5-(trifluoromethyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [4-chloro-2-formyl-5-(trifluoromethyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [4-chloro-2-formyl-5-(trifluoromethyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=Cc1cc(Cl)c(C(F)(F)F)cc1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-chloro-2-formyl-5-(trifluoromethyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is RLDZIJGKAYAUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3ClF12O4S/c13-6-1-4(3-26)7(2-5(6)8(14,15)16)29-30(27,28)12(24,25)10(19,20)9(17,18)11(21,22)23/h1-3H.
What are the key properties of [4-chloro-2-formyl-5-(trifluoromethyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[4-chloro-2-formyl-5-(trifluoromethyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 506.65 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-formyl-5-(trifluoromethyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 86674269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).