1-bromo-3-(2,3,5-tribromobenzoyl)oxypropane-2-sulfonate

C10H7Br4O5S- — CID 156666448

IUPAC1-bromo-3-(2,3,5-tribromobenzoyl)oxypropane-2-sulfonate
SMILESO=C(OCC(CBr)S(=O)(=O)[O-])c1cc(Br)cc(Br)c1Br
InChIInChI=1S/C10H8Br4O5S/c11-3-6(20(16,17)18)4-19-10(15)7-1-5(12)2-8(13)9(7)14/h1-2,6H,3-4H2,(H,16,17,18)/p-1
InChIKeySDDGOSSKMXFZOC-UHFFFAOYSA-M
MW558.84 g/mol
LogP3.44
Rot. Bonds5

About 1-bromo-3-(2,3,5-tribromobenzoyl)oxypropane-2-sulfonate

1-bromo-3-(2,3,5-tribromobenzoyl)oxypropane-2-sulfonate (PubChem CID 156666448) has the molecular formula C10H7Br4O5S- and a molecular weight of 558.84 g/mol. Its IUPAC name is 1-bromo-3-(2,3,5-tribromobenzoyl)oxypropane-2-sulfonate.

Molecular Properties

Compound Name1-bromo-3-(2,3,5-tribromobenzoyl)oxypropane-2-sulfonate
PubChem CID156666448
Molecular FormulaC10H7Br4O5S-
Molecular Weight558.84 g/mol
Exact Mass554.68
IUPAC Name1-bromo-3-(2,3,5-tribromobenzoyl)oxypropane-2-sulfonate
SMILESO=C(OCC(CBr)S(=O)(=O)[O-])c1cc(Br)cc(Br)c1Br
InChIInChI=1S/C10H8Br4O5S/c11-3-6(20(16,17)18)4-19-10(15)7-1-5(12)2-8(13)9(7)14/h1-2,6H,3-4H2,(H,16,17,18)/p-1
InChIKeySDDGOSSKMXFZOC-UHFFFAOYSA-M
XLogP3.44
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.84
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-bromo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate
CID 153471774
ethyl 2,3,5-tribromobenzoate
CID 112694304
1,1,3,3,3-pentafluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonic acid
CID 155784724
1-iodo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate
CID 153471802
4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid
CID 156666365
2-(2-amino-3,5-dibromobenzoyl)oxyethanesulfonate
CID 156666415
ethyl 2,5-dibromo-3-sulfamoylbenzoate
CID 114375929
bis(2-methylpropyl) 4,5-dibromobenzene-1,2-dicarboxylate
CID 23502142
2-(2-methylpropoxy)ethyl 2-amino-3,5-dibromobenzoate
CID 106448200
diethyl 3,5-dibromobenzene-1,2-dicarboxylate
CID 139811983
2,5-dimethyl-4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid
CID 156666251
2,3-dimethyl-4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid
CID 156666384

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(2,3,5-tribromobenzoyl)oxypropane-2-sulfonate?
The IUPAC name of 1-bromo-3-(2,3,5-tribromobenzoyl)oxypropane-2-sulfonate (CID 156666448) is 1-bromo-3-(2,3,5-tribromobenzoyl)oxypropane-2-sulfonate.
What is the SMILES notation for 1-bromo-3-(2,3,5-tribromobenzoyl)oxypropane-2-sulfonate?
The canonical SMILES for 1-bromo-3-(2,3,5-tribromobenzoyl)oxypropane-2-sulfonate is O=C(OCC(CBr)S(=O)(=O)[O-])c1cc(Br)cc(Br)c1Br.
What is the InChIKey of 1-bromo-3-(2,3,5-tribromobenzoyl)oxypropane-2-sulfonate?
The InChIKey is SDDGOSSKMXFZOC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8Br4O5S/c11-3-6(20(16,17)18)4-19-10(15)7-1-5(12)2-8(13)9(7)14/h1-2,6H,3-4H2,(H,16,17,18)/p-1.
What are the key properties of 1-bromo-3-(2,3,5-tribromobenzoyl)oxypropane-2-sulfonate?
1-bromo-3-(2,3,5-tribromobenzoyl)oxypropane-2-sulfonate has a molecular weight of 558.84 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2,3,5-tribromobenzoyl)oxypropane-2-sulfonate is sourced from PubChem (CID 156666448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).