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

C72H58F17N3O40S8-8 — CID 157087971

IUPAC2-(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
SMILESNc1c(F)c(F)c(C(=O)OCCS(=O)(=O)[O-])c(F)c1F.Nc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1F.Nc1ccc(C(=O)OCCS(=O)(=O)[O-])cc1F.O=C(OCCS(=O)(=O)[O-])c1c(F)c(F)c(F)c(F)c1F.O=C(OCCS(=O)(=O)[O-])c1cc(F)cc(F)c1.O=C(OCCS(=O)(=O)[O-])c1ccc(F)cc1F.O=C(OCCS(=O)(=O)[O-])c1cccc(F)c1.O=C(OCCS(=O)(=O)[O-])c1ccccc1F
InChIInChI=1S/C9H5F5O5S.C9H7F4NO5S.2C9H8F2O5S.2C9H10FNO5S.2C9H9FO5S/c2*10-4-3(5(11)7(13)8(14)6(4)12)9(15)19-1-2-20(16,17)18;10-7-3-6(4-8(11)5-7)9(12)16-1-2-17(13,14)15;10-6-1-2-7(8(11)5-6)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;10-7-2-1-6(5-8(7)11)9(12)16-3-4-17(13,14)15;10-8-3-1-2-7(6-8)9(11)15-4-5-16(12,13)14;10-8-4-2-1-3-7(8)9(11)15-5-6-16(12,13)14/h1-2H2,(H,16,17,18);1-2,14H2,(H,16,17,18);3-5H,1-2H2,(H,13,14,15);1-2,5H,3-4H2,(H,13,14,15);2*1-2,5H,3-4,11H2,(H,13,14,15);1-3,6H,4-5H2,(H,12,13,14);1-4H,5-6H2,(H,12,13,14)/p-8
InChIKeyAEHTWSXFMQKSQX-UHFFFAOYSA-F
MW2184.74 g/mol
LogP4.22
Rot. Bonds32

About 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

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 (PubChem CID 157087971) has the molecular formula C72H58F17N3O40S8-8 and a molecular weight of 2184.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID157087971
Molecular FormulaC72H58F17N3O40S8-8
Molecular Weight2184.74 g/mol
Exact Mass2183.01
IUPAC Name2-(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
SMILESNc1c(F)c(F)c(C(=O)OCCS(=O)(=O)[O-])c(F)c1F.Nc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1F.Nc1ccc(C(=O)OCCS(=O)(=O)[O-])cc1F.O=C(OCCS(=O)(=O)[O-])c1c(F)c(F)c(F)c(F)c1F.O=C(OCCS(=O)(=O)[O-])c1cc(F)cc(F)c1.O=C(OCCS(=O)(=O)[O-])c1ccc(F)cc1F.O=C(OCCS(=O)(=O)[O-])c1cccc(F)c1.O=C(OCCS(=O)(=O)[O-])c1ccccc1F
InChIInChI=1S/C9H5F5O5S.C9H7F4NO5S.2C9H8F2O5S.2C9H10FNO5S.2C9H9FO5S/c2*10-4-3(5(11)7(13)8(14)6(4)12)9(15)19-1-2-20(16,17)18;10-7-3-6(4-8(11)5-7)9(12)16-1-2-17(13,14)15;10-6-1-2-7(8(11)5-6)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;10-7-2-1-6(5-8(7)11)9(12)16-3-4-17(13,14)15;10-8-3-1-2-7(6-8)9(11)15-4-5-16(12,13)14;10-8-4-2-1-3-7(8)9(11)15-5-6-16(12,13)14/h1-2H2,(H,16,17,18);1-2,14H2,(H,16,17,18);3-5H,1-2H2,(H,13,14,15);1-2,5H,3-4H2,(H,13,14,15);2*1-2,5H,3-4,11H2,(H,13,14,15);1-3,6H,4-5H2,(H,12,13,14);1-4H,5-6H2,(H,12,13,14)/p-8
InChIKeyAEHTWSXFMQKSQX-UHFFFAOYSA-F
XLogP4.22
TPSA746.06 Ų
H-Bond Donors3
H-Bond Acceptors43
Rotatable Bonds32
Heavy Atoms140
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002184.74
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid
CID 129061793
2-propan-2-ylsulfonylethyl 4-amino-3-fluorobenzoate
CID 106728821
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
3-methylsulfonylpropyl 3-amino-4-fluorobenzoate
CID 63191963
2-propylsulfonylethyl 4-amino-3-fluorobenzoate
CID 106728823
2-tert-butylsulfonylethyl 4-amino-3-fluorobenzoate
CID 106728822
CID 158418495
CID 158418495
propyl 3-amino-4-fluorobenzoate
CID 60834719
2-methoxyethyl 4-amino-3-fluorobenzoate
CID 62681168
2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxyethanesulfonate
CID 177112268
3-fluoropropyl 4-amino-3-fluorobenzoate
CID 81114032

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1c(F)c(F)c(C(=O)OCCS(=O)(=O)[O-])c(F)c1F.Nc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1F.Nc1ccc(C(=O)OCCS(=O)(=O)[O-])cc1F.O=C(OCCS(=O)(=O)[O-])c1c(F)c(F)c(F)c(F)c1F.O=C(OCCS(=O)(=O)[O-])c1cc(F)cc(F)c1.O=C(OCCS(=O)(=O)[O-])c1ccc(F)cc1F.O=C(OCCS(=O)(=O)[O-])c1cccc(F)c1.O=C(OCCS(=O)(=O)[O-])c1ccccc1F.
What is the InChIKey of 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?
The InChIKey is AEHTWSXFMQKSQX-UHFFFAOYSA-F. The full InChI is InChI=1S/C9H5F5O5S.C9H7F4NO5S.2C9H8F2O5S.2C9H10FNO5S.2C9H9FO5S/c2*10-4-3(5(11)7(13)8(14)6(4)12)9(15)19-1-2-20(16,17)18;10-7-3-6(4-8(11)5-7)9(12)16-1-2-17(13,14)15;10-6-1-2-7(8(11)5-6)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;10-7-2-1-6(5-8(7)11)9(12)16-3-4-17(13,14)15;10-8-3-1-2-7(6-8)9(11)15-4-5-16(12,13)14;10-8-4-2-1-3-7(8)9(11)15-5-6-16(12,13)14/h1-2H2,(H,16,17,18);1-2,14H2,(H,16,17,18);3-5H,1-2H2,(H,13,14,15);1-2,5H,3-4H2,(H,13,14,15);2*1-2,5H,3-4,11H2,(H,13,14,15);1-3,6H,4-5H2,(H,12,13,14);1-4H,5-6H2,(H,12,13,14)/p-8.
What are the key properties of 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?
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 has a molecular weight of 2184.74 g/mol, XLogP of 4.22, 32 rotatable bonds, 3 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157087971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).