1-[[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid

C23H21ClFNO4S — CID 89444470

IUPAC1-[[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid
SMILESO=S(=O)(O)c1cccc2c1CCCN2Cc1ccccc1OCc1ccc(Cl)cc1F
InChIInChI=1S/C23H21ClFNO4S/c24-18-11-10-17(20(25)13-18)15-30-22-8-2-1-5-16(22)14-26-12-4-6-19-21(26)7-3-9-23(19)31(27,28)29/h1-3,5,7-11,13H,4,6,12,14-15H2,(H,27,28,29)
InChIKeyBJJXVHBRESUKHJ-UHFFFAOYSA-N
MW461.94 g/mol
LogP5.26
Rot. Bonds6

About 1-[[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid

1-[[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid (PubChem CID 89444470) has the molecular formula C23H21ClFNO4S and a molecular weight of 461.94 g/mol. Its IUPAC name is 1-[[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid.

Molecular Properties

Compound Name1-[[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid
PubChem CID89444470
Molecular FormulaC23H21ClFNO4S
Molecular Weight461.94 g/mol
Exact Mass461.09
IUPAC Name1-[[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid
SMILESO=S(=O)(O)c1cccc2c1CCCN2Cc1ccccc1OCc1ccc(Cl)cc1F
InChIInChI=1S/C23H21ClFNO4S/c24-18-11-10-17(20(25)13-18)15-30-22-8-2-1-5-16(22)14-26-12-4-6-19-21(26)7-3-9-23(19)31(27,28)29/h1-3,5,7-11,13H,4,6,12,14-15H2,(H,27,28,29)
InChIKeyBJJXVHBRESUKHJ-UHFFFAOYSA-N
XLogP5.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.94
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 22275717
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CID 44414773
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CID 22275086
CID 22275086
CID 22275159
CID 22275159
CID 22275320
CID 22275320
CID 22275525
CID 22275525
CID 22275604
CID 22275604
CID 22275605
CID 22275605
CID 22276200
CID 22276200
CID 70122407
CID 70122407
CID 89444208
CID 89444208
CID 89444529
CID 89444529

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid?
The IUPAC name of 1-[[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid (CID 89444470) is 1-[[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid.
What is the SMILES notation for 1-[[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid?
The canonical SMILES for 1-[[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid is O=S(=O)(O)c1cccc2c1CCCN2Cc1ccccc1OCc1ccc(Cl)cc1F.
What is the InChIKey of 1-[[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid?
The InChIKey is BJJXVHBRESUKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFNO4S/c24-18-11-10-17(20(25)13-18)15-30-22-8-2-1-5-16(22)14-26-12-4-6-19-21(26)7-3-9-23(19)31(27,28)29/h1-3,5,7-11,13H,4,6,12,14-15H2,(H,27,28,29).
What are the key properties of 1-[[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid?
1-[[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid has a molecular weight of 461.94 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid is sourced from PubChem (CID 89444470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).