benzoyl chloride;2-[4-[(3S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;ethyl 2-[4-[(3S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate;ethyl 2-[2,6-dimethyl-4-[(1S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoate;methyl thiohypofluorite

C161H178ClFN4O25S6 — CID 158463999

About benzoyl chloride;2-[4-[(3S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;ethyl 2-[4-[(3S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate;ethyl 2-[2,6-dimethyl-4-[(1S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoate;methyl thiohypofluorite

benzoyl chloride;2-[4-[(3S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;ethyl 2-[4-[(3S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate;ethyl 2-[2,6-dimethyl-4-[(1S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoate;methyl thiohypofluorite (PubChem CID 158463999) has the molecular formula C161H178ClFN4O25S6 and a molecular weight of 2816.05 g/mol. Its IUPAC name is benzoyl chloride;2-[4-[(3S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;ethyl 2-[4-[(3S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate;ethyl 2-[2,6-dimethyl-4-[(1S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoate;methyl thiohypofluorite.

Molecular Properties

• Compound Name: benzoyl chloride;2-[4-[(3S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;ethyl 2-[4-[(3S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate;ethyl 2-[2,6-dimethyl-4-[(1S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoate;methyl thiohypofluorite
• PubChem CID: 158463999
• Molecular Formula: C161H178ClFN4O25S6
• Molecular Weight: 2816.05 g/mol
• Exact Mass: 2813.08
• IUPAC Name: benzoyl chloride;2-[4-[(3S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;ethyl 2-[4-[(3S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate;ethyl 2-[2,6-dimethyl-4-[(1S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoate;methyl thiohypofluorite
• SMILES: CCOC(=O)C(C)(C)Oc1c(C)cc([C@H]2CCCC2C(=O)c2ccc(SC)cc2)cc1C.CCOC(=O)C(C)(C)Oc1c(C)cc([C@H]2CN(C(=O)c3ccccc3)CC2C(=O)c2ccc(SC)cc2)cc1C.CSF.CSc1ccc(C(=O)C2CN(C(=O)c3ccccc3)C[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.CSc1ccc(C(=O)[C@@H]2CN(C(=O)c3ccccc3)C[C@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.CSc1ccc(C(=O)[C@H]2CN(C(=O)c3ccccc3)C[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.O=C(Cl)c1ccccc1
• InChI: InChI=1S/C33H37NO5S.3C31H33NO5S.C27H34O4S.C7H5ClO.CH3FS/c1-7-38-32(37)33(4,5)39-30-21(2)17-25(18-22(30)3)27-19-34(31(36)24-11-9-8-10-12-24)20-28(27)29(35)23-13-15-26(40-6)16-14-23;3*1-19-15-23(16-20(2)28(19)37-31(3,4)30(35)36)25-17-32(29(34)22-9-7-6-8-10-22)18-26(25)27(33)21-11-13-24(38-5)14-12-21;1-7-30-26(29)27(4,5)31-25-17(2)15-20(16-18(25)3)22-9-8-10-23(22)24(28)19-11-13-21(32-6)14-12-19;8-7(9)6-4-2-1-3-5-6;1-3-2/h8-18,27-28H,7,19-20H2,1-6H3;3*6-16,25-26H,17-18H2,1-5H3,(H,35,36);11-16,22-23H,7-10H2,1-6H3;1-5H;1H3/t27-,28?;25-,26?;2*25-,26+;22-,23?;;/m11101../s1
• InChIKey: HFNGMQVWDGHHAI-AJDCHDCJSA-N
• XLogP: 34.31
• TPSA: 394.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 42
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2816.05
LogP ≤ 5	34.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzoyl chloride;2-[4-[(3S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;ethyl 2-[4-[(3S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate;ethyl 2-[2,6-dimethyl-4-[(1S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoate;methyl thiohypofluorite?

The IUPAC name of benzoyl chloride;2-[4-[(3S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;ethyl 2-[4-[(3S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate;ethyl 2-[2,6-dimethyl-4-[(1S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoate;methyl thiohypofluorite (CID 158463999) is benzoyl chloride;2-[4-[(3S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;ethyl 2-[4-[(3S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate;ethyl 2-[2,6-dimethyl-4-[(1S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoate;methyl thiohypofluorite.

What is the SMILES notation for benzoyl chloride;2-[4-[(3S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;ethyl 2-[4-[(3S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate;ethyl 2-[2,6-dimethyl-4-[(1S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoate;methyl thiohypofluorite?

The canonical SMILES for benzoyl chloride;2-[4-[(3S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;ethyl 2-[4-[(3S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate;ethyl 2-[2,6-dimethyl-4-[(1S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoate;methyl thiohypofluorite is CCOC(=O)C(C)(C)Oc1c(C)cc([C@H]2CCCC2C(=O)c2ccc(SC)cc2)cc1C.CCOC(=O)C(C)(C)Oc1c(C)cc([C@H]2CN(C(=O)c3ccccc3)CC2C(=O)c2ccc(SC)cc2)cc1C.CSF.CSc1ccc(C(=O)C2CN(C(=O)c3ccccc3)C[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.CSc1ccc(C(=O)[C@@H]2CN(C(=O)c3ccccc3)C[C@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.CSc1ccc(C(=O)[C@H]2CN(C(=O)c3ccccc3)C[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.O=C(Cl)c1ccccc1.

What is the InChIKey of benzoyl chloride;2-[4-[(3S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;ethyl 2-[4-[(3S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate;ethyl 2-[2,6-dimethyl-4-[(1S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoate;methyl thiohypofluorite?

The InChIKey is HFNGMQVWDGHHAI-AJDCHDCJSA-N. The full InChI is InChI=1S/C33H37NO5S.3C31H33NO5S.C27H34O4S.C7H5ClO.CH3FS/c1-7-38-32(37)33(4,5)39-30-21(2)17-25(18-22(30)3)27-19-34(31(36)24-11-9-8-10-12-24)20-28(27)29(35)23-13-15-26(40-6)16-14-23;3*1-19-15-23(16-20(2)28(19)37-31(3,4)30(35)36)25-17-32(29(34)22-9-7-6-8-10-22)18-26(25)27(33)21-11-13-24(38-5)14-12-21;1-7-30-26(29)27(4,5)31-25-17(2)15-20(16-18(25)3)22-9-8-10-23(22)24(28)19-11-13-21(32-6)14-12-19;8-7(9)6-4-2-1-3-5-6;1-3-2/h8-18,27-28H,7,19-20H2,1-6H3;3*6-16,25-26H,17-18H2,1-5H3,(H,35,36);11-16,22-23H,7-10H2,1-6H3;1-5H;1H3/t27-,28?;25-,26?;2*25-,26+;22-,23?;;/m11101../s1.

What are the key properties of benzoyl chloride;2-[4-[(3S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;ethyl 2-[4-[(3S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate;ethyl 2-[2,6-dimethyl-4-[(1S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoate;methyl thiohypofluorite?

benzoyl chloride;2-[4-[(3S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;ethyl 2-[4-[(3S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate;ethyl 2-[2,6-dimethyl-4-[(1S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoate;methyl thiohypofluorite has a molecular weight of 2816.05 g/mol, XLogP of 34.31, 42 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for benzoyl chloride;2-[4-[(3S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;ethyl 2-[4-[(3S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate;ethyl 2-[2,6-dimethyl-4-[(1S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoate;methyl thiohypofluorite is sourced from PubChem (CID 158463999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).