2-chloro-4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;4-(trifluoromethyl)benzenesulfonate

C25H19ClF3NO4S — CID 177370435

IUPAC2-chloro-4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;4-(trifluoromethyl)benzenesulfonate
SMILESC[n+]1c(/C=C/c2ccc(O)c(Cl)c2)ccc2ccccc21.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14ClNO.C7H5F3O3S/c1-20-15(10-8-14-4-2-3-5-17(14)20)9-6-13-7-11-18(21)16(19)12-13;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h2-12H,1H3;1-4H,(H,11,12,13)
InChIKeyPJOYLTHEGVKIJM-UHFFFAOYSA-N
MW521.94 g/mol
LogP5.80
Rot. Bonds3

About 2-chloro-4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;4-(trifluoromethyl)benzenesulfonate

2-chloro-4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;4-(trifluoromethyl)benzenesulfonate (PubChem CID 177370435) has the molecular formula C25H19ClF3NO4S and a molecular weight of 521.94 g/mol. Its IUPAC name is 2-chloro-4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name2-chloro-4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;4-(trifluoromethyl)benzenesulfonate
PubChem CID177370435
Molecular FormulaC25H19ClF3NO4S
Molecular Weight521.94 g/mol
Exact Mass521.07
IUPAC Name2-chloro-4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;4-(trifluoromethyl)benzenesulfonate
SMILESC[n+]1c(/C=C/c2ccc(O)c(Cl)c2)ccc2ccccc21.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14ClNO.C7H5F3O3S/c1-20-15(10-8-14-4-2-3-5-17(14)20)9-6-13-7-11-18(21)16(19)12-13;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h2-12H,1H3;1-4H,(H,11,12,13)
InChIKeyPJOYLTHEGVKIJM-UHFFFAOYSA-N
XLogP5.80
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.94
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of 2-chloro-4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;4-(trifluoromethyl)benzenesulfonate (CID 177370435) is 2-chloro-4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for 2-chloro-4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for 2-chloro-4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;4-(trifluoromethyl)benzenesulfonate is C[n+]1c(/C=C/c2ccc(O)c(Cl)c2)ccc2ccccc21.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-chloro-4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;4-(trifluoromethyl)benzenesulfonate?
The InChIKey is PJOYLTHEGVKIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO.C7H5F3O3S/c1-20-15(10-8-14-4-2-3-5-17(14)20)9-6-13-7-11-18(21)16(19)12-13;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h2-12H,1H3;1-4H,(H,11,12,13).
What are the key properties of 2-chloro-4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;4-(trifluoromethyl)benzenesulfonate?
2-chloro-4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;4-(trifluoromethyl)benzenesulfonate has a molecular weight of 521.94 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 177370435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).