2-(2-amino-3,5-dibromobenzoyl)oxyethanesulfonate

C9H8Br2NO5S- — CID 156666415

IUPAC2-(2-amino-3,5-dibromobenzoyl)oxyethanesulfonate
SMILESNc1c(Br)cc(Br)cc1C(=O)OCCS(=O)(=O)[O-]
InChIInChI=1S/C9H9Br2NO5S/c10-5-3-6(8(12)7(11)4-5)9(13)17-1-2-18(14,15)16/h3-4H,1-2,12H2,(H,14,15,16)/p-1
InChIKeyGLZMHQVWJKHAJD-UHFFFAOYSA-M
MW402.04 g/mol
LogP1.50
Rot. Bonds4

About 2-(2-amino-3,5-dibromobenzoyl)oxyethanesulfonate

2-(2-amino-3,5-dibromobenzoyl)oxyethanesulfonate (PubChem CID 156666415) has the molecular formula C9H8Br2NO5S- and a molecular weight of 402.04 g/mol. Its IUPAC name is 2-(2-amino-3,5-dibromobenzoyl)oxyethanesulfonate.

Molecular Properties

Compound Name2-(2-amino-3,5-dibromobenzoyl)oxyethanesulfonate
PubChem CID156666415
Molecular FormulaC9H8Br2NO5S-
Molecular Weight402.04 g/mol
Exact Mass399.85
IUPAC Name2-(2-amino-3,5-dibromobenzoyl)oxyethanesulfonate
SMILESNc1c(Br)cc(Br)cc1C(=O)OCCS(=O)(=O)[O-]
InChIInChI=1S/C9H9Br2NO5S/c10-5-3-6(8(12)7(11)4-5)9(13)17-1-2-18(14,15)16/h3-4H,1-2,12H2,(H,14,15,16)/p-1
InChIKeyGLZMHQVWJKHAJD-UHFFFAOYSA-M
XLogP1.50
TPSA109.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.04
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylpropoxy)ethyl 2-amino-3,5-dibromobenzoate
CID 106448200
cyanomethyl 2-amino-3,5-dibromobenzoate
CID 35646034
2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxyethanesulfonate
CID 156666356
(3-bromophenyl)methyl 2-amino-3,5-dibromobenzoate
CID 82823318
2-amino-3,5-dibromo-N-hydroxybenzamide
CID 13097908
2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]ethanesulfonate
CID 153471793
sodium 2-(2-icosoxycarbonylbenzoyl)oxyethanesulfonate
CID 101304675
potassium 2-(2-nonoxycarbonylbenzoyl)oxyethanesulfonate
CID 101304934
calcium bis(2-(2-octadecoxycarbonylbenzoyl)oxyethanesulfonate)
CID 101305105
calcium bis(2-(2-tetracosoxycarbonylbenzoyl)oxyethanesulfonate)
CID 101305117
calcium bis(2-(2-hexadecoxycarbonylbenzoyl)oxyethanesulfonate)
CID 101305101
dipropyl 3,5-dibromobenzene-1,2-dicarboxylate
CID 139812006

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3,5-dibromobenzoyl)oxyethanesulfonate?
The IUPAC name of 2-(2-amino-3,5-dibromobenzoyl)oxyethanesulfonate (CID 156666415) is 2-(2-amino-3,5-dibromobenzoyl)oxyethanesulfonate.
What is the SMILES notation for 2-(2-amino-3,5-dibromobenzoyl)oxyethanesulfonate?
The canonical SMILES for 2-(2-amino-3,5-dibromobenzoyl)oxyethanesulfonate is Nc1c(Br)cc(Br)cc1C(=O)OCCS(=O)(=O)[O-].
What is the InChIKey of 2-(2-amino-3,5-dibromobenzoyl)oxyethanesulfonate?
The InChIKey is GLZMHQVWJKHAJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9Br2NO5S/c10-5-3-6(8(12)7(11)4-5)9(13)17-1-2-18(14,15)16/h3-4H,1-2,12H2,(H,14,15,16)/p-1.
What are the key properties of 2-(2-amino-3,5-dibromobenzoyl)oxyethanesulfonate?
2-(2-amino-3,5-dibromobenzoyl)oxyethanesulfonate has a molecular weight of 402.04 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3,5-dibromobenzoyl)oxyethanesulfonate is sourced from PubChem (CID 156666415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).