5-[7-chloro-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,5,2-benzothiazaphosphepin-8-yl]-2-fluorobenzoic acid

C23H17ClF4NO4PS — CID 170964071

IUPAC5-[7-chloro-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,5,2-benzothiazaphosphepin-8-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(-c2cc3c(cc2Cl)N(c2ccccc2)CC(CC(F)(F)F)PS3(=O)=O)ccc1F
InChIInChI=1S/C23H17ClF4NO4PS/c24-18-10-20-21(9-16(18)13-6-7-19(25)17(8-13)22(30)31)35(32,33)34-15(11-23(26,27)28)12-29(20)14-4-2-1-3-5-14/h1-10,15,34H,11-12H2,(H,30,31)
InChIKeyNLWQQQCLTNTALR-UHFFFAOYSA-N
MW545.88 g/mol
LogP6.68
Rot. Bonds4

About 5-[7-chloro-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,5,2-benzothiazaphosphepin-8-yl]-2-fluorobenzoic acid

5-[7-chloro-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,5,2-benzothiazaphosphepin-8-yl]-2-fluorobenzoic acid (PubChem CID 170964071) has the molecular formula C23H17ClF4NO4PS and a molecular weight of 545.88 g/mol. Its IUPAC name is 5-[7-chloro-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,5,2-benzothiazaphosphepin-8-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[7-chloro-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,5,2-benzothiazaphosphepin-8-yl]-2-fluorobenzoic acid
PubChem CID170964071
Molecular FormulaC23H17ClF4NO4PS
Molecular Weight545.88 g/mol
Exact Mass545.02
IUPAC Name5-[7-chloro-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,5,2-benzothiazaphosphepin-8-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(-c2cc3c(cc2Cl)N(c2ccccc2)CC(CC(F)(F)F)PS3(=O)=O)ccc1F
InChIInChI=1S/C23H17ClF4NO4PS/c24-18-10-20-21(9-16(18)13-6-7-19(25)17(8-13)22(30)31)35(32,33)34-15(11-23(26,27)28)12-29(20)14-4-2-1-3-5-14/h1-10,15,34H,11-12H2,(H,30,31)
InChIKeyNLWQQQCLTNTALR-UHFFFAOYSA-N
XLogP6.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.88
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[7-chloro-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,5,2-benzothiazaphosphepin-8-yl]-2-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[7-chloro-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,5,2-benzothiazaphosphepin-8-yl]-2-fluorobenzoic acid?
The IUPAC name of 5-[7-chloro-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,5,2-benzothiazaphosphepin-8-yl]-2-fluorobenzoic acid (CID 170964071) is 5-[7-chloro-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,5,2-benzothiazaphosphepin-8-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[7-chloro-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,5,2-benzothiazaphosphepin-8-yl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[7-chloro-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,5,2-benzothiazaphosphepin-8-yl]-2-fluorobenzoic acid is O=C(O)c1cc(-c2cc3c(cc2Cl)N(c2ccccc2)CC(CC(F)(F)F)PS3(=O)=O)ccc1F.
What is the InChIKey of 5-[7-chloro-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,5,2-benzothiazaphosphepin-8-yl]-2-fluorobenzoic acid?
The InChIKey is NLWQQQCLTNTALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF4NO4PS/c24-18-10-20-21(9-16(18)13-6-7-19(25)17(8-13)22(30)31)35(32,33)34-15(11-23(26,27)28)12-29(20)14-4-2-1-3-5-14/h1-10,15,34H,11-12H2,(H,30,31).
What are the key properties of 5-[7-chloro-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,5,2-benzothiazaphosphepin-8-yl]-2-fluorobenzoic acid?
5-[7-chloro-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,5,2-benzothiazaphosphepin-8-yl]-2-fluorobenzoic acid has a molecular weight of 545.88 g/mol, XLogP of 6.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-chloro-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,5,2-benzothiazaphosphepin-8-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 170964071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).