(2,3,4,5,6-pentafluorophenyl) 1-(4-ethenyl-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate

C24H14F5NO5S — CID 123335670

IUPAC(2,3,4,5,6-pentafluorophenyl) 1-(4-ethenyl-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate
SMILESC=Cc1ccc(-n2c(=O)ccc3cc(S(=O)(=O)Oc4c(F)c(F)c(F)c(F)c4F)ccc32)c(OC)c1
InChIInChI=1S/C24H14F5NO5S/c1-3-12-4-7-16(17(10-12)34-2)30-15-8-6-14(11-13(15)5-9-18(30)31)36(32,33)35-24-22(28)20(26)19(25)21(27)23(24)29/h3-11H,1H2,2H3
InChIKeyXJANPBPOBJSYNA-UHFFFAOYSA-N
MW523.44 g/mol
LogP5.11
Rot. Bonds6

About (2,3,4,5,6-pentafluorophenyl) 1-(4-ethenyl-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate

(2,3,4,5,6-pentafluorophenyl) 1-(4-ethenyl-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate (PubChem CID 123335670) has the molecular formula C24H14F5NO5S and a molecular weight of 523.44 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 1-(4-ethenyl-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 1-(4-ethenyl-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate
PubChem CID123335670
Molecular FormulaC24H14F5NO5S
Molecular Weight523.44 g/mol
Exact Mass523.05
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 1-(4-ethenyl-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate
SMILESC=Cc1ccc(-n2c(=O)ccc3cc(S(=O)(=O)Oc4c(F)c(F)c(F)c(F)c4F)ccc32)c(OC)c1
InChIInChI=1S/C24H14F5NO5S/c1-3-12-4-7-16(17(10-12)34-2)30-15-8-6-14(11-13(15)5-9-18(30)31)36(32,33)35-24-22(28)20(26)19(25)21(27)23(24)29/h3-11H,1H2,2H3
InChIKeyXJANPBPOBJSYNA-UHFFFAOYSA-N
XLogP5.11
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.44
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate
CID 158857531
CID 159606051
CID 159606051
(2,3,4,5,6-pentafluorophenyl) 1-[2-cyclopropyloxy-5-fluoro-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-2-oxoquinoline-6-sulfonate
CID 162497818
1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate
CID 163906250
bis(trimethylsilyl)azanide;bis(1-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]-2-oxo-N-pyrimidin-4-ylquinoline-6-sulfonamide);methane;(2,3,4,5,6-pentafluorophenyl) 1-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]-2-oxoquinoline-6-sulfonate;phosphane;pyrimidin-4-amine
CID 158695972
1-(4-bromo-2-methoxy-5-methylphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]-1,2-oxazol-3-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate
CID 163782764
6-benzylsulfanyl-1-(4-bromo-2-methoxy-5-methylphenyl)quinolin-2-one;1-bromo-4-iodo-5-methoxy-2-methylbenzene;ethyl (E)-3-(2-amino-5-benzylsulfanylphenyl)prop-2-enoate;ethyl (E)-3-[5-benzylsulfanyl-2-(4-bromo-2-methoxy-5-methylanilino)phenyl]prop-2-enoate;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate
CID 163968641
1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(4,6-dimethyl-2-pyridinyl)-2-oxoquinoline-6-sulfonamide
CID 118864927
1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)quinolin-2-one
CID 160548159
CID 157121611
CID 157121611
CID 159504349
CID 159504349
1-[5-fluoro-2-methoxy-4-(2,2,3,3,3-pentafluoropropyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;phosphane
CID 157198313

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 1-(4-ethenyl-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 1-(4-ethenyl-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate (CID 123335670) is (2,3,4,5,6-pentafluorophenyl) 1-(4-ethenyl-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 1-(4-ethenyl-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 1-(4-ethenyl-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate is C=Cc1ccc(-n2c(=O)ccc3cc(S(=O)(=O)Oc4c(F)c(F)c(F)c(F)c4F)ccc32)c(OC)c1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 1-(4-ethenyl-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate?
The InChIKey is XJANPBPOBJSYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F5NO5S/c1-3-12-4-7-16(17(10-12)34-2)30-15-8-6-14(11-13(15)5-9-18(30)31)36(32,33)35-24-22(28)20(26)19(25)21(27)23(24)29/h3-11H,1H2,2H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 1-(4-ethenyl-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate?
(2,3,4,5,6-pentafluorophenyl) 1-(4-ethenyl-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate has a molecular weight of 523.44 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 1-(4-ethenyl-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate is sourced from PubChem (CID 123335670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).