1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-tribromophenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-tribromophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate

C108H80Br18F4O42S6-6 — CID 159688128

About 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-tribromophenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-tribromophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate

1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-tribromophenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-tribromophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate (PubChem CID 159688128) has the molecular formula C108H80Br18F4O42S6-6 and a molecular weight of 3756.45 g/mol. Its IUPAC name is 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-tribromophenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-tribromophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-tribromophenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-tribromophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate
• PubChem CID: 159688128
• Molecular Formula: C108H80Br18F4O42S6-6
• Molecular Weight: 3756.45 g/mol
• Exact Mass: 3736.77
• IUPAC Name: 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-tribromophenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-tribromophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate
• SMILES: O=C(/C=C\C(=O)Oc1c(Br)cc(Br)cc1Br)OCC(F)(F)S(=O)(=O)[O-].O=C(OCC(F)(F)S(=O)(=O)[O-])c1cccc2c(C(=O)Oc3c(Br)cc(Br)cc3Br)cccc12.O=C(OCCS(=O)(=O)[O-])C12CC3CC(C1)CC(C(=O)Oc1c(Br)cc(Br)cc1Br)(C3)C2.O=C(OCCS(=O)(=O)[O-])C1CCC2CC(C(=O)Oc3c(Br)cc(Br)cc3Br)CCC2C1.O=C(OCCS(=O)(=O)[O-])c1ccc(C(=O)Oc2c(Br)cc(Br)cc2Br)cc1.O=C(OCCS(=O)(=O)[O-])c1ccc2cc(C(=O)Oc3c(Br)cc(Br)cc3Br)ccc2c1
• InChI: InChI=1S/C20H11Br3F2O7S.C20H21Br3O7S.C20H23Br3O7S.C20H13Br3O7S.C16H11Br3O7S.C12H7Br3F2O7S/c21-10-7-15(22)17(16(23)8-10)32-19(27)14-6-2-3-11-12(14)4-1-5-13(11)18(26)31-9-20(24,25)33(28,29)30;21-13-4-14(22)16(15(23)5-13)30-18(25)20-8-11-3-12(9-20)7-19(6-11,10-20)17(24)29-1-2-31(26,27)28;2*21-15-9-16(22)18(17(23)10-15)30-20(25)14-4-2-11-7-13(3-1-12(11)8-14)19(24)29-5-6-31(26,27)28;17-11-7-12(18)14(13(19)8-11)26-16(21)10-3-1-9(2-4-10)15(20)25-5-6-27(22,23)24;13-6-3-7(14)11(8(15)4-6)24-10(19)2-1-9(18)23-5-12(16,17)25(20,21)22/h1-8H,9H2,(H,28,29,30);4-5,11-12H,1-3,6-10H2,(H,26,27,28);9-14H,1-8H2,(H,26,27,28);1-4,7-10H,5-6H2,(H,26,27,28);1-4,7-8H,5-6H2,(H,22,23,24);1-4H,5H2,(H,20,21,22)/p-6/b;;;;;2-1-
• InChIKey: MWBFFOZQVJBALA-TUXKUCLYSA-H
• XLogP: 27.06
• TPSA: 658.80 Ų
• H-Bond Acceptors: 42
• Rotatable Bonds: 36
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3756.45
LogP ≤ 5	27.06
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': '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-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-tribromophenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-tribromophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate?

The IUPAC name of 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-tribromophenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-tribromophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate (CID 159688128) is 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-tribromophenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-tribromophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate.

What is the SMILES notation for 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-tribromophenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-tribromophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate?

The canonical SMILES for 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-tribromophenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-tribromophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate is O=C(/C=C\C(=O)Oc1c(Br)cc(Br)cc1Br)OCC(F)(F)S(=O)(=O)[O-].O=C(OCC(F)(F)S(=O)(=O)[O-])c1cccc2c(C(=O)Oc3c(Br)cc(Br)cc3Br)cccc12.O=C(OCCS(=O)(=O)[O-])C12CC3CC(C1)CC(C(=O)Oc1c(Br)cc(Br)cc1Br)(C3)C2.O=C(OCCS(=O)(=O)[O-])C1CCC2CC(C(=O)Oc3c(Br)cc(Br)cc3Br)CCC2C1.O=C(OCCS(=O)(=O)[O-])c1ccc(C(=O)Oc2c(Br)cc(Br)cc2Br)cc1.O=C(OCCS(=O)(=O)[O-])c1ccc2cc(C(=O)Oc3c(Br)cc(Br)cc3Br)ccc2c1.

What is the InChIKey of 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-tribromophenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-tribromophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate?

The InChIKey is MWBFFOZQVJBALA-TUXKUCLYSA-H. The full InChI is InChI=1S/C20H11Br3F2O7S.C20H21Br3O7S.C20H23Br3O7S.C20H13Br3O7S.C16H11Br3O7S.C12H7Br3F2O7S/c21-10-7-15(22)17(16(23)8-10)32-19(27)14-6-2-3-11-12(14)4-1-5-13(11)18(26)31-9-20(24,25)33(28,29)30;21-13-4-14(22)16(15(23)5-13)30-18(25)20-8-11-3-12(9-20)7-19(6-11,10-20)17(24)29-1-2-31(26,27)28;2*21-15-9-16(22)18(17(23)10-15)30-20(25)14-4-2-11-7-13(3-1-12(11)8-14)19(24)29-5-6-31(26,27)28;17-11-7-12(18)14(13(19)8-11)26-16(21)10-3-1-9(2-4-10)15(20)25-5-6-27(22,23)24;13-6-3-7(14)11(8(15)4-6)24-10(19)2-1-9(18)23-5-12(16,17)25(20,21)22/h1-8H,9H2,(H,28,29,30);4-5,11-12H,1-3,6-10H2,(H,26,27,28);9-14H,1-8H2,(H,26,27,28);1-4,7-10H,5-6H2,(H,26,27,28);1-4,7-8H,5-6H2,(H,22,23,24);1-4H,5H2,(H,20,21,22)/p-6/b;;;;;2-1-.

What are the key properties of 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-tribromophenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-tribromophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate?

1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-tribromophenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-tribromophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate has a molecular weight of 3756.45 g/mol, XLogP of 27.06, 36 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-tribromophenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-tribromophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate is sourced from PubChem (CID 159688128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).