1,1-difluoro-2-[4-oxo-4-(2,4,6-tribromophenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-tribromophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate

C89H73Br18F15O42S6-6 — CID 158257904

About 1,1-difluoro-2-[4-oxo-4-(2,4,6-tribromophenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-tribromophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate

1,1-difluoro-2-[4-oxo-4-(2,4,6-tribromophenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-tribromophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate (PubChem CID 158257904) has the molecular formula C89H73Br18F15O42S6-6 and a molecular weight of 3730.16 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-oxo-4-(2,4,6-tribromophenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-tribromophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[4-oxo-4-(2,4,6-tribromophenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-tribromophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate
• PubChem CID: 158257904
• Molecular Formula: C89H73Br18F15O42S6-6
• Molecular Weight: 3730.16 g/mol
• Exact Mass: 3710.70
• IUPAC Name: 1,1-difluoro-2-[4-oxo-4-(2,4,6-tribromophenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-tribromophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate
• SMILES: CC(OC(=O)/C=C/C(=O)Oc1c(Br)cc(Br)cc1Br)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)CCC(=O)Oc1c(Br)cc(Br)cc1Br)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)CCCCC(=O)Oc1c(Br)cc(Br)cc1Br)C(F)(F)S(=O)(=O)[O-].O=C(CCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)Oc1c(Br)cc(Br)cc1Br.O=C(Oc1c(Br)cc(Br)cc1Br)C1CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC1.O=C(Oc1c(Br)cc(Br)cc1Br)C1CCCCC1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F
• InChI: InChI=1S/2C17H16Br3F3O7S.C15H15Br3F2O7S.C14H12Br3F3O7S.C13H11Br3F2O7S.C13H9Br3F2O7S/c18-10-5-11(19)14(12(20)6-10)30-16(25)9-3-1-8(2-4-9)15(24)29-13(17(21,22)23)7-31(26,27)28;18-8-5-11(19)14(12(20)6-8)30-16(25)10-4-2-1-3-9(10)15(24)29-13(17(21,22)23)7-31(26,27)28;1-8(15(19,20)28(23,24)25)26-12(21)4-2-3-5-13(22)27-14-10(17)6-9(16)7-11(14)18;15-7-4-8(16)13(9(17)5-7)27-12(22)3-1-2-11(21)26-10(14(18,19)20)6-28(23,24)25;2*1-6(13(17,18)26(21,22)23)24-10(19)2-3-11(20)25-12-8(15)4-7(14)5-9(12)16/h5-6,8-9,13H,1-4,7H2,(H,26,27,28);5-6,9-10,13H,1-4,7H2,(H,26,27,28);6-8H,2-5H2,1H3,(H,23,24,25);4-5,10H,1-3,6H2,(H,23,24,25);4-6H,2-3H2,1H3,(H,21,22,23);2-6H,1H3,(H,21,22,23)/p-6/b;;;;;3-2+
• InChIKey: GHMVMFZREKLQHE-GMXKUDHVSA-H
• XLogP: 25.22
• TPSA: 658.80 Ų
• H-Bond Acceptors: 42
• Rotatable Bonds: 42
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3730.16
LogP ≤ 5	25.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[4-oxo-4-(2,4,6-tribromophenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-tribromophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate?

The IUPAC name of 1,1-difluoro-2-[4-oxo-4-(2,4,6-tribromophenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-tribromophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate (CID 158257904) is 1,1-difluoro-2-[4-oxo-4-(2,4,6-tribromophenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-tribromophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate.

What is the SMILES notation for 1,1-difluoro-2-[4-oxo-4-(2,4,6-tribromophenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-tribromophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate?

The canonical SMILES for 1,1-difluoro-2-[4-oxo-4-(2,4,6-tribromophenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-tribromophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate is CC(OC(=O)/C=C/C(=O)Oc1c(Br)cc(Br)cc1Br)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)CCC(=O)Oc1c(Br)cc(Br)cc1Br)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)CCCCC(=O)Oc1c(Br)cc(Br)cc1Br)C(F)(F)S(=O)(=O)[O-].O=C(CCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)Oc1c(Br)cc(Br)cc1Br.O=C(Oc1c(Br)cc(Br)cc1Br)C1CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC1.O=C(Oc1c(Br)cc(Br)cc1Br)C1CCCCC1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.

What is the InChIKey of 1,1-difluoro-2-[4-oxo-4-(2,4,6-tribromophenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-tribromophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate?

The InChIKey is GHMVMFZREKLQHE-GMXKUDHVSA-H. The full InChI is InChI=1S/2C17H16Br3F3O7S.C15H15Br3F2O7S.C14H12Br3F3O7S.C13H11Br3F2O7S.C13H9Br3F2O7S/c18-10-5-11(19)14(12(20)6-10)30-16(25)9-3-1-8(2-4-9)15(24)29-13(17(21,22)23)7-31(26,27)28;18-8-5-11(19)14(12(20)6-8)30-16(25)10-4-2-1-3-9(10)15(24)29-13(17(21,22)23)7-31(26,27)28;1-8(15(19,20)28(23,24)25)26-12(21)4-2-3-5-13(22)27-14-10(17)6-9(16)7-11(14)18;15-7-4-8(16)13(9(17)5-7)27-12(22)3-1-2-11(21)26-10(14(18,19)20)6-28(23,24)25;2*1-6(13(17,18)26(21,22)23)24-10(19)2-3-11(20)25-12-8(15)4-7(14)5-9(12)16/h5-6,8-9,13H,1-4,7H2,(H,26,27,28);5-6,9-10,13H,1-4,7H2,(H,26,27,28);6-8H,2-5H2,1H3,(H,23,24,25);4-5,10H,1-3,6H2,(H,23,24,25);4-6H,2-3H2,1H3,(H,21,22,23);2-6H,1H3,(H,21,22,23)/p-6/b;;;;;3-2+.

What are the key properties of 1,1-difluoro-2-[4-oxo-4-(2,4,6-tribromophenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-tribromophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate?

1,1-difluoro-2-[4-oxo-4-(2,4,6-tribromophenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-tribromophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate has a molecular weight of 3730.16 g/mol, XLogP of 25.22, 42 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[4-oxo-4-(2,4,6-tribromophenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-tribromophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 158257904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).