(2,3,4,5,6-pentafluorophenyl) 1-[2-cyclopropyloxy-5-fluoro-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-2-oxoquinoline-6-sulfonate

C28H16F9NO5S — CID 162497818

IUPAC(2,3,4,5,6-pentafluorophenyl) 1-[2-cyclopropyloxy-5-fluoro-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-2-oxoquinoline-6-sulfonate
SMILESO=c1ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc2n1-c1cc(F)c([C@H]2C[C@@H]2C(F)(F)F)cc1OC1CC1
InChIInChI=1S/C28H16F9NO5S/c29-17-10-19(20(42-12-2-3-12)9-15(17)14-8-16(14)28(35,36)37)38-18-5-4-13(7-11(18)1-6-21(38)39)44(40,41)43-27-25(33)23(31)22(30)24(32)26(27)34/h1,4-7,9-10,12,14,16H,2-3,8H2/t14-,16+/m1/s1
InChIKeyWONZHZUBTMUECG-ZBFHGGJFSA-N
MW649.49 g/mol
LogP6.80
Rot. Bonds7

About (2,3,4,5,6-pentafluorophenyl) 1-[2-cyclopropyloxy-5-fluoro-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-2-oxoquinoline-6-sulfonate

(2,3,4,5,6-pentafluorophenyl) 1-[2-cyclopropyloxy-5-fluoro-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-2-oxoquinoline-6-sulfonate (PubChem CID 162497818) has the molecular formula C28H16F9NO5S and a molecular weight of 649.49 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 1-[2-cyclopropyloxy-5-fluoro-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-2-oxoquinoline-6-sulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 1-[2-cyclopropyloxy-5-fluoro-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-2-oxoquinoline-6-sulfonate
PubChem CID162497818
Molecular FormulaC28H16F9NO5S
Molecular Weight649.49 g/mol
Exact Mass649.06
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 1-[2-cyclopropyloxy-5-fluoro-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-2-oxoquinoline-6-sulfonate
SMILESO=c1ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc2n1-c1cc(F)c([C@H]2C[C@@H]2C(F)(F)F)cc1OC1CC1
InChIInChI=1S/C28H16F9NO5S/c29-17-10-19(20(42-12-2-3-12)9-15(17)14-8-16(14)28(35,36)37)38-18-5-4-13(7-11(18)1-6-21(38)39)44(40,41)43-27-25(33)23(31)22(30)24(32)26(27)34/h1,4-7,9-10,12,14,16H,2-3,8H2/t14-,16+/m1/s1
InChIKeyWONZHZUBTMUECG-ZBFHGGJFSA-N
XLogP6.80
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.49
LogP ≤ 56.80
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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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 1-[2-cyclopropyloxy-5-fluoro-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-2-oxoquinoline-6-sulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 1-[2-cyclopropyloxy-5-fluoro-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-2-oxoquinoline-6-sulfonate (CID 162497818) is (2,3,4,5,6-pentafluorophenyl) 1-[2-cyclopropyloxy-5-fluoro-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-2-oxoquinoline-6-sulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 1-[2-cyclopropyloxy-5-fluoro-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-2-oxoquinoline-6-sulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 1-[2-cyclopropyloxy-5-fluoro-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-2-oxoquinoline-6-sulfonate is O=c1ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc2n1-c1cc(F)c([C@H]2C[C@@H]2C(F)(F)F)cc1OC1CC1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 1-[2-cyclopropyloxy-5-fluoro-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-2-oxoquinoline-6-sulfonate?
The InChIKey is WONZHZUBTMUECG-ZBFHGGJFSA-N. The full InChI is InChI=1S/C28H16F9NO5S/c29-17-10-19(20(42-12-2-3-12)9-15(17)14-8-16(14)28(35,36)37)38-18-5-4-13(7-11(18)1-6-21(38)39)44(40,41)43-27-25(33)23(31)22(30)24(32)26(27)34/h1,4-7,9-10,12,14,16H,2-3,8H2/t14-,16+/m1/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 1-[2-cyclopropyloxy-5-fluoro-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-2-oxoquinoline-6-sulfonate?
(2,3,4,5,6-pentafluorophenyl) 1-[2-cyclopropyloxy-5-fluoro-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-2-oxoquinoline-6-sulfonate has a molecular weight of 649.49 g/mol, XLogP of 6.80, 7 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-[2-cyclopropyloxy-5-fluoro-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-2-oxoquinoline-6-sulfonate is sourced from PubChem (CID 162497818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).