2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethanesulfonate;2-(4-bromo-2,6-difluorobenzoyl)oxyethanesulfonate;2-(2-bromo-3-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-4-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-5-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-6-fluorobenzoyl)oxyethanesulfonate;2-(3-bromo-2-fluorobenzoyl)oxyethanesulfonate;2-(3-bromo-4-fluorobenzoyl)oxyethanesulfonate

C72H52Br7F12N3O40S8-8 — CID 159022676

IUPAC2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethanesulfonate;2-(4-bromo-2,6-difluorobenzoyl)oxyethanesulfonate;2-(2-bromo-3-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-4-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-5-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-6-fluorobenzoyl)oxyethanesulfonate;2-(3-bromo-2-fluorobenzoyl)oxyethanesulfonate;2-(3-bromo-4-fluorobenzoyl)oxyethanesulfonate
SMILESO=C(OCCS(=O)(=O)[O-])c1c(F)cc(Br)cc1F.O=C(OCCS(=O)(=O)[O-])c1c(F)cccc1Br.O=C(OCCS(=O)(=O)[O-])c1cc(F)ccc1Br.O=C(OCCS(=O)(=O)[O-])c1ccc(F)c(Br)c1.O=C(OCCS(=O)(=O)[O-])c1ccc(F)cc1Br.O=C(OCCS(=O)(=O)[O-])c1cccc(Br)c1F.O=C(OCCS(=O)(=O)[O-])c1cccc(F)c1Br.[N-]=[N+]=Nc1c(F)c(F)c(C(=O)OCCS(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C9H7BrF2O5S.6C9H8BrFO5S.C9H5F4N3O5S/c10-5-3-6(11)8(7(12)4-5)9(13)17-1-2-18(14,15)16;10-8-2-1-6(11)5-7(8)9(12)16-3-4-17(13,14)15;10-7-5-6(1-2-8(7)11)9(12)16-3-4-17(13,14)15;10-8-5-6(11)1-2-7(8)9(12)16-3-4-17(13,14)15;10-6-2-1-3-7(11)8(6)9(12)16-4-5-17(13,14)15;10-8-6(2-1-3-7(8)11)9(12)16-4-5-17(13,14)15;10-7-3-1-2-6(8(7)11)9(12)16-4-5-17(13,14)15;10-4-3(9(17)21-1-2-22(18,19)20)5(11)7(13)8(6(4)12)15-16-14/h3-4H,1-2H2,(H,14,15,16);3*1-2,5H,3-4H2,(H,13,14,15);3*1-3H,4-5H2,(H,13,14,15);1-2H2,(H,18,19,20)/p-8
InChIKeyJTWXOALZDKQPEQ-UHFFFAOYSA-F
MW2643.03 g/mol
LogP11.06
Rot. Bonds33

About 2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethanesulfonate;2-(4-bromo-2,6-difluorobenzoyl)oxyethanesulfonate;2-(2-bromo-3-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-4-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-5-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-6-fluorobenzoyl)oxyethanesulfonate;2-(3-bromo-2-fluorobenzoyl)oxyethanesulfonate;2-(3-bromo-4-fluorobenzoyl)oxyethanesulfonate

2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethanesulfonate;2-(4-bromo-2,6-difluorobenzoyl)oxyethanesulfonate;2-(2-bromo-3-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-4-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-5-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-6-fluorobenzoyl)oxyethanesulfonate;2-(3-bromo-2-fluorobenzoyl)oxyethanesulfonate;2-(3-bromo-4-fluorobenzoyl)oxyethanesulfonate (PubChem CID 159022676) has the molecular formula C72H52Br7F12N3O40S8-8 and a molecular weight of 2643.03 g/mol. Its IUPAC name is 2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethanesulfonate;2-(4-bromo-2,6-difluorobenzoyl)oxyethanesulfonate;2-(2-bromo-3-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-4-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-5-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-6-fluorobenzoyl)oxyethanesulfonate;2-(3-bromo-2-fluorobenzoyl)oxyethanesulfonate;2-(3-bromo-4-fluorobenzoyl)oxyethanesulfonate.

Molecular Properties

Compound Name2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethanesulfonate;2-(4-bromo-2,6-difluorobenzoyl)oxyethanesulfonate;2-(2-bromo-3-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-4-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-5-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-6-fluorobenzoyl)oxyethanesulfonate;2-(3-bromo-2-fluorobenzoyl)oxyethanesulfonate;2-(3-bromo-4-fluorobenzoyl)oxyethanesulfonate
PubChem CID159022676
Molecular FormulaC72H52Br7F12N3O40S8-8
Molecular Weight2643.03 g/mol
Exact Mass2634.40
IUPAC Name2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethanesulfonate;2-(4-bromo-2,6-difluorobenzoyl)oxyethanesulfonate;2-(2-bromo-3-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-4-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-5-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-6-fluorobenzoyl)oxyethanesulfonate;2-(3-bromo-2-fluorobenzoyl)oxyethanesulfonate;2-(3-bromo-4-fluorobenzoyl)oxyethanesulfonate
SMILESO=C(OCCS(=O)(=O)[O-])c1c(F)cc(Br)cc1F.O=C(OCCS(=O)(=O)[O-])c1c(F)cccc1Br.O=C(OCCS(=O)(=O)[O-])c1cc(F)ccc1Br.O=C(OCCS(=O)(=O)[O-])c1ccc(F)c(Br)c1.O=C(OCCS(=O)(=O)[O-])c1ccc(F)cc1Br.O=C(OCCS(=O)(=O)[O-])c1cccc(Br)c1F.O=C(OCCS(=O)(=O)[O-])c1cccc(F)c1Br.[N-]=[N+]=Nc1c(F)c(F)c(C(=O)OCCS(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C9H7BrF2O5S.6C9H8BrFO5S.C9H5F4N3O5S/c10-5-3-6(11)8(7(12)4-5)9(13)17-1-2-18(14,15)16;10-8-2-1-6(11)5-7(8)9(12)16-3-4-17(13,14)15;10-7-5-6(1-2-8(7)11)9(12)16-3-4-17(13,14)15;10-8-5-6(11)1-2-7(8)9(12)16-3-4-17(13,14)15;10-6-2-1-3-7(11)8(6)9(12)16-4-5-17(13,14)15;10-8-6(2-1-3-7(8)11)9(12)16-4-5-17(13,14)15;10-7-3-1-2-6(8(7)11)9(12)16-4-5-17(13,14)15;10-4-3(9(17)21-1-2-22(18,19)20)5(11)7(13)8(6(4)12)15-16-14/h3-4H,1-2H2,(H,14,15,16);3*1-2,5H,3-4H2,(H,13,14,15);3*1-3H,4-5H2,(H,13,14,15);1-2H2,(H,18,19,20)/p-8
InChIKeyJTWXOALZDKQPEQ-UHFFFAOYSA-F
XLogP11.06
TPSA716.76 Ų
H-Bond Donors
H-Bond Acceptors41
Rotatable Bonds33
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002643.03
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethanesulfonate;2-(4-bromo-2,6-difluorobenzoyl)oxyethanesulfonate;2-(2-bromo-3-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-4-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-5-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-6-fluorobenzoyl)oxyethanesulfonate;2-(3-bromo-2-fluorobenzoyl)oxyethanesulfonate;2-(3-bromo-4-fluorobenzoyl)oxyethanesulfonate with MolForge

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Related Compounds

2-(3-amino-4-fluorobenzoyl)oxyethanesulfonate;2-(4-amino-3-fluorobenzoyl)oxyethanesulfonate;2-(4-amino-2,3,5,6-tetrafluorobenzoyl)oxyethanesulfonate;2-(2,4-difluorobenzoyl)oxyethanesulfonate;2-(3,5-difluorobenzoyl)oxyethanesulfonate;2-(2-fluorobenzoyl)oxyethanesulfonate;2-(3-fluorobenzoyl)oxyethanesulfonate;2-(2,3,4,5,6-pentafluorobenzoyl)oxyethanesulfonate
CID 157087971
2-(2-amino-4-fluorobenzoyl)oxyethanesulfonate;2-(2-amino-5-fluorobenzoyl)oxyethanesulfonate;2-(2-amino-6-fluorobenzoyl)oxyethanesulfonate;2-(3-chloro-2,4,5-trifluorobenzoyl)oxyethanesulfonate;2-(2,6-difluorobenzoyl)oxyethanesulfonate;2-(3,4-difluorobenzoyl)oxyethanesulfonate;2-(2-fluoro-4-isocyanobenzoyl)oxyethanesulfonate;2-(3-fluoro-4-isocyanobenzoyl)oxyethanesulfonate;2-(2,3,4,5-tetrafluorobenzoyl)oxyethanesulfonate
CID 158270954
2-hydroxyethyl 2-bromo-5-fluorobenzoate
CID 55537059
2-(2,6-difluorobenzoyl)oxyethanesulfonic acid
CID 129061837
2-(2-amino-3,5-dibromobenzoyl)oxyethanesulfonate
CID 156666415
butyl 2-bromo-5-fluorobenzoate
CID 112724264
(2-bromo-5-fluorophenyl)-(2,3,4-trifluorophenyl)methanone
CID 114971661
(3-fluorophenyl)methyl 2-bromo-5-fluorobenzoate
CID 55404850
2-ethoxyethyl 2-bromo-4-fluorobenzoate
CID 78832548
CID 158418495
CID 158418495
cyanomethyl 2-bromo-4-fluorobenzoate
CID 146417221
(3-bromo-2,6-difluorophenyl)methyl 3-amino-5-fluorobenzoate
CID 106269697

Frequently Asked Questions

What is the IUPAC name of 2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethanesulfonate;2-(4-bromo-2,6-difluorobenzoyl)oxyethanesulfonate;2-(2-bromo-3-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-4-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-5-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-6-fluorobenzoyl)oxyethanesulfonate;2-(3-bromo-2-fluorobenzoyl)oxyethanesulfonate;2-(3-bromo-4-fluorobenzoyl)oxyethanesulfonate?
The IUPAC name of 2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethanesulfonate;2-(4-bromo-2,6-difluorobenzoyl)oxyethanesulfonate;2-(2-bromo-3-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-4-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-5-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-6-fluorobenzoyl)oxyethanesulfonate;2-(3-bromo-2-fluorobenzoyl)oxyethanesulfonate;2-(3-bromo-4-fluorobenzoyl)oxyethanesulfonate (CID 159022676) is 2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethanesulfonate;2-(4-bromo-2,6-difluorobenzoyl)oxyethanesulfonate;2-(2-bromo-3-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-4-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-5-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-6-fluorobenzoyl)oxyethanesulfonate;2-(3-bromo-2-fluorobenzoyl)oxyethanesulfonate;2-(3-bromo-4-fluorobenzoyl)oxyethanesulfonate.
What is the SMILES notation for 2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethanesulfonate;2-(4-bromo-2,6-difluorobenzoyl)oxyethanesulfonate;2-(2-bromo-3-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-4-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-5-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-6-fluorobenzoyl)oxyethanesulfonate;2-(3-bromo-2-fluorobenzoyl)oxyethanesulfonate;2-(3-bromo-4-fluorobenzoyl)oxyethanesulfonate?
The canonical SMILES for 2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethanesulfonate;2-(4-bromo-2,6-difluorobenzoyl)oxyethanesulfonate;2-(2-bromo-3-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-4-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-5-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-6-fluorobenzoyl)oxyethanesulfonate;2-(3-bromo-2-fluorobenzoyl)oxyethanesulfonate;2-(3-bromo-4-fluorobenzoyl)oxyethanesulfonate is O=C(OCCS(=O)(=O)[O-])c1c(F)cc(Br)cc1F.O=C(OCCS(=O)(=O)[O-])c1c(F)cccc1Br.O=C(OCCS(=O)(=O)[O-])c1cc(F)ccc1Br.O=C(OCCS(=O)(=O)[O-])c1ccc(F)c(Br)c1.O=C(OCCS(=O)(=O)[O-])c1ccc(F)cc1Br.O=C(OCCS(=O)(=O)[O-])c1cccc(Br)c1F.O=C(OCCS(=O)(=O)[O-])c1cccc(F)c1Br.[N-]=[N+]=Nc1c(F)c(F)c(C(=O)OCCS(=O)(=O)[O-])c(F)c1F.
What is the InChIKey of 2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethanesulfonate;2-(4-bromo-2,6-difluorobenzoyl)oxyethanesulfonate;2-(2-bromo-3-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-4-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-5-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-6-fluorobenzoyl)oxyethanesulfonate;2-(3-bromo-2-fluorobenzoyl)oxyethanesulfonate;2-(3-bromo-4-fluorobenzoyl)oxyethanesulfonate?
The InChIKey is JTWXOALZDKQPEQ-UHFFFAOYSA-F. The full InChI is InChI=1S/C9H7BrF2O5S.6C9H8BrFO5S.C9H5F4N3O5S/c10-5-3-6(11)8(7(12)4-5)9(13)17-1-2-18(14,15)16;10-8-2-1-6(11)5-7(8)9(12)16-3-4-17(13,14)15;10-7-5-6(1-2-8(7)11)9(12)16-3-4-17(13,14)15;10-8-5-6(11)1-2-7(8)9(12)16-3-4-17(13,14)15;10-6-2-1-3-7(11)8(6)9(12)16-4-5-17(13,14)15;10-8-6(2-1-3-7(8)11)9(12)16-4-5-17(13,14)15;10-7-3-1-2-6(8(7)11)9(12)16-4-5-17(13,14)15;10-4-3(9(17)21-1-2-22(18,19)20)5(11)7(13)8(6(4)12)15-16-14/h3-4H,1-2H2,(H,14,15,16);3*1-2,5H,3-4H2,(H,13,14,15);3*1-3H,4-5H2,(H,13,14,15);1-2H2,(H,18,19,20)/p-8.
What are the key properties of 2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethanesulfonate;2-(4-bromo-2,6-difluorobenzoyl)oxyethanesulfonate;2-(2-bromo-3-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-4-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-5-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-6-fluorobenzoyl)oxyethanesulfonate;2-(3-bromo-2-fluorobenzoyl)oxyethanesulfonate;2-(3-bromo-4-fluorobenzoyl)oxyethanesulfonate?
2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethanesulfonate;2-(4-bromo-2,6-difluorobenzoyl)oxyethanesulfonate;2-(2-bromo-3-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-4-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-5-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-6-fluorobenzoyl)oxyethanesulfonate;2-(3-bromo-2-fluorobenzoyl)oxyethanesulfonate;2-(3-bromo-4-fluorobenzoyl)oxyethanesulfonate has a molecular weight of 2643.03 g/mol, XLogP of 11.06, 33 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethanesulfonate;2-(4-bromo-2,6-difluorobenzoyl)oxyethanesulfonate;2-(2-bromo-3-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-4-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-5-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-6-fluorobenzoyl)oxyethanesulfonate;2-(3-bromo-2-fluorobenzoyl)oxyethanesulfonate;2-(3-bromo-4-fluorobenzoyl)oxyethanesulfonate is sourced from PubChem (CID 159022676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).