acetyl chloride;(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;1-bromo-4-phenylbenzene;4-(4-bromophenyl)benzenesulfonic acid;4-(4-bromophenyl)benzenesulfonyl chloride;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride;[(3R,4R,5R,6S)-4,5,6-triacetyloxy-7-aminoheptan-3-yl] acetate;[(3R,4R,5R,6S)-4,5,6-triacetyloxy-7-[[4-(4-bromophenyl)phenyl]sulfonylamino]heptan-3-yl] acetate;hydrochloride

C99H130B2Br4Cl5N3O34S4 — CID 163987606

About acetyl chloride;(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;1-bromo-4-phenylbenzene;4-(4-bromophenyl)benzenesulfonic acid;4-(4-bromophenyl)benzenesulfonyl chloride;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride;[(3R,4R,5R,6S)-4,5,6-triacetyloxy-7-aminoheptan-3-yl] acetate;[(3R,4R,5R,6S)-4,5,6-triacetyloxy-7-[[4-(4-bromophenyl)phenyl]sulfonylamino]heptan-3-yl] acetate;hydrochloride

acetyl chloride;(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;1-bromo-4-phenylbenzene;4-(4-bromophenyl)benzenesulfonic acid;4-(4-bromophenyl)benzenesulfonyl chloride;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride;[(3R,4R,5R,6S)-4,5,6-triacetyloxy-7-aminoheptan-3-yl] acetate;[(3R,4R,5R,6S)-4,5,6-triacetyloxy-7-[[4-(4-bromophenyl)phenyl]sulfonylamino]heptan-3-yl] acetate;hydrochloride (PubChem CID 163987606) has the molecular formula C99H130B2Br4Cl5N3O34S4 and a molecular weight of 2552.89 g/mol. Its IUPAC name is acetyl chloride;(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;1-bromo-4-phenylbenzene;4-(4-bromophenyl)benzenesulfonic acid;4-(4-bromophenyl)benzenesulfonyl chloride;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride;[(3R,4R,5R,6S)-4,5,6-triacetyloxy-7-aminoheptan-3-yl] acetate;[(3R,4R,5R,6S)-4,5,6-triacetyloxy-7-[[4-(4-bromophenyl)phenyl]sulfonylamino]heptan-3-yl] acetate;hydrochloride.

Molecular Properties

• Compound Name: acetyl chloride;(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;1-bromo-4-phenylbenzene;4-(4-bromophenyl)benzenesulfonic acid;4-(4-bromophenyl)benzenesulfonyl chloride;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride;[(3R,4R,5R,6S)-4,5,6-triacetyloxy-7-aminoheptan-3-yl] acetate;[(3R,4R,5R,6S)-4,5,6-triacetyloxy-7-[[4-(4-bromophenyl)phenyl]sulfonylamino]heptan-3-yl] acetate;hydrochloride
• PubChem CID: 163987606
• Molecular Formula: C99H130B2Br4Cl5N3O34S4
• Molecular Weight: 2552.89 g/mol
• Exact Mass: 2545.28
• IUPAC Name: acetyl chloride;(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;1-bromo-4-phenylbenzene;4-(4-bromophenyl)benzenesulfonic acid;4-(4-bromophenyl)benzenesulfonyl chloride;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride;[(3R,4R,5R,6S)-4,5,6-triacetyloxy-7-aminoheptan-3-yl] acetate;[(3R,4R,5R,6S)-4,5,6-triacetyloxy-7-[[4-(4-bromophenyl)phenyl]sulfonylamino]heptan-3-yl] acetate;hydrochloride
• SMILES: Brc1ccc(-c2ccccc2)cc1.C.CC(=O)Cl.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CN)OC(C)=O.CC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CNS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)OC(C)=O.Cl.NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=S(=O)(Cl)c1ccc(-c2ccc(Br)cc2)cc1.O=S(=O)(O)c1ccc(-c2ccc(Br)cc2)cc1.O=S(Cl)Cl
• InChI: InChI=1S/C27H32BrNO10S.C15H25NO8.C12H24B2O4.C12H8BrClO2S.C12H9BrO3S.C12H9Br.C6H15NO5.C2H3ClO.CH4.Cl2OS.ClH/c1-6-24(36-16(2)30)26(38-18(4)32)27(39-19(5)33)25(37-17(3)31)15-29-40(34,35)23-13-9-21(10-14-23)20-7-11-22(28)12-8-20;1-6-12(21-8(2)17)14(23-10(4)19)15(24-11(5)20)13(7-16)22-9(3)18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;2*13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)17(14,15)16;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;7-1-3(9)5(11)6(12)4(10)2-8;1-2(3)4;;1-4(2)3;/h7-14,24-27,29H,6,15H2,1-5H3;12-15H,6-7,16H2,1-5H3;1-8H3;1-8H;1-8H,(H,14,15,16);1-9H;3-6,8-12H,1-2,7H2;1H3;1H4;;1H/t24-,25+,26-,27-;12-,13+,14-,15-;;;;;3-,4+,5+,6+;;;;/m11....0..../s1
• InChIKey: MFRVLVNJWRWKFW-OWRHSLRSSA-N
• XLogP: 16.64
• TPSA: 569.33 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 35
• Rotatable Bonds: 33
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2552.89
LogP ≤ 5	16.64
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;1-bromo-4-phenylbenzene;4-(4-bromophenyl)benzenesulfonic acid;4-(4-bromophenyl)benzenesulfonyl chloride;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride;[(3R,4R,5R,6S)-4,5,6-triacetyloxy-7-aminoheptan-3-yl] acetate;[(3R,4R,5R,6S)-4,5,6-triacetyloxy-7-[[4-(4-bromophenyl)phenyl]sulfonylamino]heptan-3-yl] acetate;hydrochloride?

The IUPAC name of acetyl chloride;(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;1-bromo-4-phenylbenzene;4-(4-bromophenyl)benzenesulfonic acid;4-(4-bromophenyl)benzenesulfonyl chloride;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride;[(3R,4R,5R,6S)-4,5,6-triacetyloxy-7-aminoheptan-3-yl] acetate;[(3R,4R,5R,6S)-4,5,6-triacetyloxy-7-[[4-(4-bromophenyl)phenyl]sulfonylamino]heptan-3-yl] acetate;hydrochloride (CID 163987606) is acetyl chloride;(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;1-bromo-4-phenylbenzene;4-(4-bromophenyl)benzenesulfonic acid;4-(4-bromophenyl)benzenesulfonyl chloride;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride;[(3R,4R,5R,6S)-4,5,6-triacetyloxy-7-aminoheptan-3-yl] acetate;[(3R,4R,5R,6S)-4,5,6-triacetyloxy-7-[[4-(4-bromophenyl)phenyl]sulfonylamino]heptan-3-yl] acetate;hydrochloride.

What is the SMILES notation for acetyl chloride;(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;1-bromo-4-phenylbenzene;4-(4-bromophenyl)benzenesulfonic acid;4-(4-bromophenyl)benzenesulfonyl chloride;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride;[(3R,4R,5R,6S)-4,5,6-triacetyloxy-7-aminoheptan-3-yl] acetate;[(3R,4R,5R,6S)-4,5,6-triacetyloxy-7-[[4-(4-bromophenyl)phenyl]sulfonylamino]heptan-3-yl] acetate;hydrochloride?

The canonical SMILES for acetyl chloride;(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;1-bromo-4-phenylbenzene;4-(4-bromophenyl)benzenesulfonic acid;4-(4-bromophenyl)benzenesulfonyl chloride;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride;[(3R,4R,5R,6S)-4,5,6-triacetyloxy-7-aminoheptan-3-yl] acetate;[(3R,4R,5R,6S)-4,5,6-triacetyloxy-7-[[4-(4-bromophenyl)phenyl]sulfonylamino]heptan-3-yl] acetate;hydrochloride is Brc1ccc(-c2ccccc2)cc1.C.CC(=O)Cl.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CN)OC(C)=O.CC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CNS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)OC(C)=O.Cl.NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=S(=O)(Cl)c1ccc(-c2ccc(Br)cc2)cc1.O=S(=O)(O)c1ccc(-c2ccc(Br)cc2)cc1.O=S(Cl)Cl.

What is the InChIKey of acetyl chloride;(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;1-bromo-4-phenylbenzene;4-(4-bromophenyl)benzenesulfonic acid;4-(4-bromophenyl)benzenesulfonyl chloride;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride;[(3R,4R,5R,6S)-4,5,6-triacetyloxy-7-aminoheptan-3-yl] acetate;[(3R,4R,5R,6S)-4,5,6-triacetyloxy-7-[[4-(4-bromophenyl)phenyl]sulfonylamino]heptan-3-yl] acetate;hydrochloride?

The InChIKey is MFRVLVNJWRWKFW-OWRHSLRSSA-N. The full InChI is InChI=1S/C27H32BrNO10S.C15H25NO8.C12H24B2O4.C12H8BrClO2S.C12H9BrO3S.C12H9Br.C6H15NO5.C2H3ClO.CH4.Cl2OS.ClH/c1-6-24(36-16(2)30)26(38-18(4)32)27(39-19(5)33)25(37-17(3)31)15-29-40(34,35)23-13-9-21(10-14-23)20-7-11-22(28)12-8-20;1-6-12(21-8(2)17)14(23-10(4)19)15(24-11(5)20)13(7-16)22-9(3)18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;2*13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)17(14,15)16;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;7-1-3(9)5(11)6(12)4(10)2-8;1-2(3)4;;1-4(2)3;/h7-14,24-27,29H,6,15H2,1-5H3;12-15H,6-7,16H2,1-5H3;1-8H3;1-8H;1-8H,(H,14,15,16);1-9H;3-6,8-12H,1-2,7H2;1H3;1H4;;1H/t24-,25+,26-,27-;12-,13+,14-,15-;;;;;3-,4+,5+,6+;;;;/m11....0..../s1.

What are the key properties of acetyl chloride;(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;1-bromo-4-phenylbenzene;4-(4-bromophenyl)benzenesulfonic acid;4-(4-bromophenyl)benzenesulfonyl chloride;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride;[(3R,4R,5R,6S)-4,5,6-triacetyloxy-7-aminoheptan-3-yl] acetate;[(3R,4R,5R,6S)-4,5,6-triacetyloxy-7-[[4-(4-bromophenyl)phenyl]sulfonylamino]heptan-3-yl] acetate;hydrochloride?

acetyl chloride;(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;1-bromo-4-phenylbenzene;4-(4-bromophenyl)benzenesulfonic acid;4-(4-bromophenyl)benzenesulfonyl chloride;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride;[(3R,4R,5R,6S)-4,5,6-triacetyloxy-7-aminoheptan-3-yl] acetate;[(3R,4R,5R,6S)-4,5,6-triacetyloxy-7-[[4-(4-bromophenyl)phenyl]sulfonylamino]heptan-3-yl] acetate;hydrochloride has a molecular weight of 2552.89 g/mol, XLogP of 16.64, 33 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl chloride;(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;1-bromo-4-phenylbenzene;4-(4-bromophenyl)benzenesulfonic acid;4-(4-bromophenyl)benzenesulfonyl chloride;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride;[(3R,4R,5R,6S)-4,5,6-triacetyloxy-7-aminoheptan-3-yl] acetate;[(3R,4R,5R,6S)-4,5,6-triacetyloxy-7-[[4-(4-bromophenyl)phenyl]sulfonylamino]heptan-3-yl] acetate;hydrochloride is sourced from PubChem (CID 163987606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).