5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]-1-ethylsulfonyl-3-methylazetidin-1-ium-3-yl]methoxy]-2-fluorobenzoic acid

C25H29Cl2FNO5S+ — CID 118353700

About 5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]-1-ethylsulfonyl-3-methylazetidin-1-ium-3-yl]methoxy]-2-fluorobenzoic acid

5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]-1-ethylsulfonyl-3-methylazetidin-1-ium-3-yl]methoxy]-2-fluorobenzoic acid (PubChem CID 118353700) has the molecular formula C25H29Cl2FNO5S+ and a molecular weight of 545.48 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]-1-ethylsulfonyl-3-methylazetidin-1-ium-3-yl]methoxy]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]-1-ethylsulfonyl-3-methylazetidin-1-ium-3-yl]methoxy]-2-fluorobenzoic acid
• PubChem CID: 118353700
• Molecular Formula: C25H29Cl2FNO5S+
• Molecular Weight: 545.48 g/mol
• Exact Mass: 544.11
• IUPAC Name: 5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]-1-ethylsulfonyl-3-methylazetidin-1-ium-3-yl]methoxy]-2-fluorobenzoic acid
• SMILES: CCS(=O)(=O)[N+]1([C@H](C)c2cc(Cl)cc(Cl)c2)CC(C)(COc2cc(F)c(C(=O)O)cc2C2CC2)C1
• InChI: InChI=1S/C25H28Cl2FNO5S/c1-4-35(32,33)29(15(2)17-7-18(26)9-19(27)8-17)12-25(3,13-29)14-34-23-11-22(28)21(24(30)31)10-20(23)16-5-6-16/h7-11,15-16H,4-6,12-14H2,1-3H3/p+1/t15-,25?,29?/m1/s1
• InChIKey: UAORVQSJCIQOIR-CIUYSSMOSA-O
• XLogP: 6.03
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.48
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]-1-ethylsulfonyl-3-methylazetidin-1-ium-3-yl]methoxy]-2-fluorobenzoic acid?

The IUPAC name of 5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]-1-ethylsulfonyl-3-methylazetidin-1-ium-3-yl]methoxy]-2-fluorobenzoic acid (CID 118353700) is 5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]-1-ethylsulfonyl-3-methylazetidin-1-ium-3-yl]methoxy]-2-fluorobenzoic acid.

What is the SMILES notation for 5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]-1-ethylsulfonyl-3-methylazetidin-1-ium-3-yl]methoxy]-2-fluorobenzoic acid?

The canonical SMILES for 5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]-1-ethylsulfonyl-3-methylazetidin-1-ium-3-yl]methoxy]-2-fluorobenzoic acid is CCS(=O)(=O)[N+]1([C@H](C)c2cc(Cl)cc(Cl)c2)CC(C)(COc2cc(F)c(C(=O)O)cc2C2CC2)C1.

What is the InChIKey of 5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]-1-ethylsulfonyl-3-methylazetidin-1-ium-3-yl]methoxy]-2-fluorobenzoic acid?

The InChIKey is UAORVQSJCIQOIR-CIUYSSMOSA-O. The full InChI is InChI=1S/C25H28Cl2FNO5S/c1-4-35(32,33)29(15(2)17-7-18(26)9-19(27)8-17)12-25(3,13-29)14-34-23-11-22(28)21(24(30)31)10-20(23)16-5-6-16/h7-11,15-16H,4-6,12-14H2,1-3H3/p+1/t15-,25?,29?/m1/s1.

What are the key properties of 5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]-1-ethylsulfonyl-3-methylazetidin-1-ium-3-yl]methoxy]-2-fluorobenzoic acid?

5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]-1-ethylsulfonyl-3-methylazetidin-1-ium-3-yl]methoxy]-2-fluorobenzoic acid has a molecular weight of 545.48 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]-1-ethylsulfonyl-3-methylazetidin-1-ium-3-yl]methoxy]-2-fluorobenzoic acid is sourced from PubChem (CID 118353700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).