1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-tribromophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate

C89H54Br15F16O35S5-5 — CID 158801931

IUPAC1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-tribromophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate
SMILESCC(OC(=O)/C=C\C(=O)Oc1c(Br)cc(Br)cc1Br)C(F)(F)S(=O)(=O)[O-].O=C(Oc1c(Br)cc(Br)cc1Br)C12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.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)c1cccc2cccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c12.O=C(Oc1c(Br)cc(Br)cc1Br)c1ccccc1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F
InChIInChI=1S/C21H10Br3F5O7S.C21H20Br3F3O7S.2C17H10Br3F3O7S.C13H9Br3F2O7S/c22-10-7-13(23)16(14(24)8-10)35-17(30)11-5-1-3-9-4-2-6-12(15(9)11)18(31)36-19(20(25,26)27)21(28,29)37(32,33)34;22-12-2-13(23)16(14(24)3-12)34-18(29)20-6-10-1-11(7-20)5-19(4-10,9-20)17(28)33-15(21(25,26)27)8-35(30,31)32;18-10-5-11(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;1-6(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/h1-8,19H,(H,32,33,34);2-3,10-11,15H,1,4-9H2,(H,30,31,32);2*1-6,13H,7H2,(H,26,27,28);2-6H,1H3,(H,21,22,23)/p-5/b;;;;3-2-
InChIKeyITPCUZNBXDDDHR-VKDNWUTDSA-I
MW3346.24 g/mol
LogP25.22
Rot. Bonds30

About 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-tribromophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate

1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-tribromophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate (PubChem CID 158801931) has the molecular formula C89H54Br15F16O35S5-5 and a molecular weight of 3346.24 g/mol. Its IUPAC name is 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-tribromophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-tribromophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate
PubChem CID158801931
Molecular FormulaC89H54Br15F16O35S5-5
Molecular Weight3346.24 g/mol
Exact Mass3329.86
IUPAC Name1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-tribromophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate
SMILESCC(OC(=O)/C=C\C(=O)Oc1c(Br)cc(Br)cc1Br)C(F)(F)S(=O)(=O)[O-].O=C(Oc1c(Br)cc(Br)cc1Br)C12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.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)c1cccc2cccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c12.O=C(Oc1c(Br)cc(Br)cc1Br)c1ccccc1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F
InChIInChI=1S/C21H10Br3F5O7S.C21H20Br3F3O7S.2C17H10Br3F3O7S.C13H9Br3F2O7S/c22-10-7-13(23)16(14(24)8-10)35-17(30)11-5-1-3-9-4-2-6-12(15(9)11)18(31)36-19(20(25,26)27)21(28,29)37(32,33)34;22-12-2-13(23)16(14(24)3-12)34-18(29)20-6-10-1-11(7-20)5-19(4-10,9-20)17(28)33-15(21(25,26)27)8-35(30,31)32;18-10-5-11(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;1-6(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/h1-8,19H,(H,32,33,34);2-3,10-11,15H,1,4-9H2,(H,30,31,32);2*1-6,13H,7H2,(H,26,27,28);2-6H,1H3,(H,21,22,23)/p-5/b;;;;3-2-
InChIKeyITPCUZNBXDDDHR-VKDNWUTDSA-I
XLogP25.22
TPSA549.00 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds30
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003346.24
LogP ≤ 525.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

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'}

Analyze 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-tribromophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-tribromophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate?
The IUPAC name of 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-tribromophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate (CID 158801931) is 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-tribromophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate.
What is the SMILES notation for 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-tribromophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate?
The canonical SMILES for 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-tribromophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate is CC(OC(=O)/C=C\C(=O)Oc1c(Br)cc(Br)cc1Br)C(F)(F)S(=O)(=O)[O-].O=C(Oc1c(Br)cc(Br)cc1Br)C12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.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)c1cccc2cccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c12.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-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-tribromophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate?
The InChIKey is ITPCUZNBXDDDHR-VKDNWUTDSA-I. The full InChI is InChI=1S/C21H10Br3F5O7S.C21H20Br3F3O7S.2C17H10Br3F3O7S.C13H9Br3F2O7S/c22-10-7-13(23)16(14(24)8-10)35-17(30)11-5-1-3-9-4-2-6-12(15(9)11)18(31)36-19(20(25,26)27)21(28,29)37(32,33)34;22-12-2-13(23)16(14(24)3-12)34-18(29)20-6-10-1-11(7-20)5-19(4-10,9-20)17(28)33-15(21(25,26)27)8-35(30,31)32;18-10-5-11(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;1-6(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/h1-8,19H,(H,32,33,34);2-3,10-11,15H,1,4-9H2,(H,30,31,32);2*1-6,13H,7H2,(H,26,27,28);2-6H,1H3,(H,21,22,23)/p-5/b;;;;3-2-.
What are the key properties of 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-tribromophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate?
1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-tribromophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate has a molecular weight of 3346.24 g/mol, XLogP of 25.22, 30 rotatable bonds, 0 hydrogen bond donors, and 35 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]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-tribromophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate is sourced from PubChem (CID 158801931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).