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

C83H65ClF16N5O45S9-9 — CID 158270954

IUPAC2-(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
SMILESNc1cc(F)ccc1C(=O)OCCS(=O)(=O)[O-].Nc1ccc(F)cc1C(=O)OCCS(=O)(=O)[O-].Nc1cccc(F)c1C(=O)OCCS(=O)(=O)[O-].O=C(OCCS(=O)(=O)[O-])c1c(F)cccc1F.O=C(OCCS(=O)(=O)[O-])c1cc(F)c(F)c(Cl)c1F.O=C(OCCS(=O)(=O)[O-])c1cc(F)c(F)c(F)c1F.O=C(OCCS(=O)(=O)[O-])c1ccc(F)c(F)c1.[C-]#[N+]c1ccc(C(=O)OCCS(=O)(=O)[O-])c(F)c1.[C-]#[N+]c1ccc(C(=O)OCCS(=O)(=O)[O-])cc1F
InChIInChI=1S/2C10H8FNO5S.C9H6ClF3O5S.C9H6F4O5S.2C9H8F2O5S.3C9H10FNO5S/c1-12-9-3-2-7(6-8(9)11)10(13)17-4-5-18(14,15)16;1-12-7-2-3-8(9(11)6-7)10(13)17-4-5-18(14,15)16;10-6-7(12)4(3-5(11)8(6)13)9(14)18-1-2-19(15,16)17;10-5-3-4(6(11)8(13)7(5)12)9(14)18-1-2-19(15,16)17;10-7-2-1-6(5-8(7)11)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;10-6-1-2-8(11)7(5-6)9(12)16-3-4-17(13,14)15;10-6-1-2-7(8(11)5-6)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/h2*2-3,6H,4-5H2,(H,14,15,16);2*3H,1-2H2,(H,15,16,17);1-2,5H,3-4H2,(H,13,14,15);1-3H,4-5H2,(H,13,14,15);2*1-2,5H,3-4,11H2,(H,13,14,15);1-3H,4-5,11H2,(H,13,14,15)/p-9
InChIKeyGJADWNNPCOPQGT-UHFFFAOYSA-E
MW2480.45 g/mol
LogP6.22
Rot. Bonds36

About 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

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 (PubChem CID 158270954) has the molecular formula C83H65ClF16N5O45S9-9 and a molecular weight of 2480.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID158270954
Molecular FormulaC83H65ClF16N5O45S9-9
Molecular Weight2480.45 g/mol
Exact Mass2477.99
IUPAC Name2-(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
SMILESNc1cc(F)ccc1C(=O)OCCS(=O)(=O)[O-].Nc1ccc(F)cc1C(=O)OCCS(=O)(=O)[O-].Nc1cccc(F)c1C(=O)OCCS(=O)(=O)[O-].O=C(OCCS(=O)(=O)[O-])c1c(F)cccc1F.O=C(OCCS(=O)(=O)[O-])c1cc(F)c(F)c(Cl)c1F.O=C(OCCS(=O)(=O)[O-])c1cc(F)c(F)c(F)c1F.O=C(OCCS(=O)(=O)[O-])c1ccc(F)c(F)c1.[C-]#[N+]c1ccc(C(=O)OCCS(=O)(=O)[O-])c(F)c1.[C-]#[N+]c1ccc(C(=O)OCCS(=O)(=O)[O-])cc1F
InChIInChI=1S/2C10H8FNO5S.C9H6ClF3O5S.C9H6F4O5S.2C9H8F2O5S.3C9H10FNO5S/c1-12-9-3-2-7(6-8(9)11)10(13)17-4-5-18(14,15)16;1-12-7-2-3-8(9(11)6-7)10(13)17-4-5-18(14,15)16;10-6-7(12)4(3-5(11)8(6)13)9(14)18-1-2-19(15,16)17;10-5-3-4(6(11)8(13)7(5)12)9(14)18-1-2-19(15,16)17;10-7-2-1-6(5-8(7)11)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;10-6-1-2-8(11)7(5-6)9(12)16-3-4-17(13,14)15;10-6-1-2-7(8(11)5-6)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/h2*2-3,6H,4-5H2,(H,14,15,16);2*3H,1-2H2,(H,15,16,17);1-2,5H,3-4H2,(H,13,14,15);1-3H,4-5H2,(H,13,14,15);2*1-2,5H,3-4,11H2,(H,13,14,15);1-3H,4-5,11H2,(H,13,14,15)/p-9
InChIKeyGJADWNNPCOPQGT-UHFFFAOYSA-E
XLogP6.22
TPSA838.28 Ų
H-Bond Donors3
H-Bond Acceptors48
Rotatable Bonds36
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002480.45
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

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

Analyze 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 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-(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
2-fluoroethyl 2-amino-5-fluorobenzoate
CID 79078827
2-tert-butylsulfonylethyl 2-amino-5-fluorobenzoate
CID 106728776
2-methylsulfonylethyl 2-amino-5-chlorobenzoate
CID 61321513
CID 158418495
CID 158418495
2-(2,6-difluorobenzoyl)oxyethanesulfonic acid
CID 129061837
(3-chloro-4-fluorophenyl)methyl 2-amino-4-fluorobenzoate
CID 103040783
propyl 2-amino-6-fluorobenzoate
CID 43443196
2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid
CID 129061793
(2,3-dichlorophenyl) 3,4-difluorobenzoate
CID 91717059
(2-chloro-3-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate
CID 115984109

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1cc(F)ccc1C(=O)OCCS(=O)(=O)[O-].Nc1ccc(F)cc1C(=O)OCCS(=O)(=O)[O-].Nc1cccc(F)c1C(=O)OCCS(=O)(=O)[O-].O=C(OCCS(=O)(=O)[O-])c1c(F)cccc1F.O=C(OCCS(=O)(=O)[O-])c1cc(F)c(F)c(Cl)c1F.O=C(OCCS(=O)(=O)[O-])c1cc(F)c(F)c(F)c1F.O=C(OCCS(=O)(=O)[O-])c1ccc(F)c(F)c1.[C-]#[N+]c1ccc(C(=O)OCCS(=O)(=O)[O-])c(F)c1.[C-]#[N+]c1ccc(C(=O)OCCS(=O)(=O)[O-])cc1F.
What is the InChIKey of 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?
The InChIKey is GJADWNNPCOPQGT-UHFFFAOYSA-E. The full InChI is InChI=1S/2C10H8FNO5S.C9H6ClF3O5S.C9H6F4O5S.2C9H8F2O5S.3C9H10FNO5S/c1-12-9-3-2-7(6-8(9)11)10(13)17-4-5-18(14,15)16;1-12-7-2-3-8(9(11)6-7)10(13)17-4-5-18(14,15)16;10-6-7(12)4(3-5(11)8(6)13)9(14)18-1-2-19(15,16)17;10-5-3-4(6(11)8(13)7(5)12)9(14)18-1-2-19(15,16)17;10-7-2-1-6(5-8(7)11)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;10-6-1-2-8(11)7(5-6)9(12)16-3-4-17(13,14)15;10-6-1-2-7(8(11)5-6)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/h2*2-3,6H,4-5H2,(H,14,15,16);2*3H,1-2H2,(H,15,16,17);1-2,5H,3-4H2,(H,13,14,15);1-3H,4-5H2,(H,13,14,15);2*1-2,5H,3-4,11H2,(H,13,14,15);1-3H,4-5,11H2,(H,13,14,15)/p-9.
What are the key properties of 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?
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 has a molecular weight of 2480.45 g/mol, XLogP of 6.22, 36 rotatable bonds, 3 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158270954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).