2-bromo-4-chlorobenzoic acid;methanol;methyl 2-bromo-4-chlorobenzoate;sulfuric acid

C16H16Br2Cl2O9S — CID 158790504

IUPAC2-bromo-4-chlorobenzoic acid;methanol;methyl 2-bromo-4-chlorobenzoate;sulfuric acid
SMILESCO.COC(=O)c1ccc(Cl)cc1Br.O=C(O)c1ccc(Cl)cc1Br.O=S(=O)(O)O
InChIInChI=1S/C8H6BrClO2.C7H4BrClO2.CH4O.H2O4S/c1-12-8(11)6-3-2-5(10)4-7(6)9;8-6-3-4(9)1-2-5(6)7(10)11;1-2;1-5(2,3)4/h2-4H,1H3;1-3H,(H,10,11);2H,1H3;(H2,1,2,3,4)
InChIKeyMQNQPEJGNCEPLW-UHFFFAOYSA-N
MW615.08 g/mol
LogP4.65
Rot. Bonds2

About 2-bromo-4-chlorobenzoic acid;methanol;methyl 2-bromo-4-chlorobenzoate;sulfuric acid

2-bromo-4-chlorobenzoic acid;methanol;methyl 2-bromo-4-chlorobenzoate;sulfuric acid (PubChem CID 158790504) has the molecular formula C16H16Br2Cl2O9S and a molecular weight of 615.08 g/mol. Its IUPAC name is 2-bromo-4-chlorobenzoic acid;methanol;methyl 2-bromo-4-chlorobenzoate;sulfuric acid.

Molecular Properties

Compound Name2-bromo-4-chlorobenzoic acid;methanol;methyl 2-bromo-4-chlorobenzoate;sulfuric acid
PubChem CID158790504
Molecular FormulaC16H16Br2Cl2O9S
Molecular Weight615.08 g/mol
Exact Mass611.83
IUPAC Name2-bromo-4-chlorobenzoic acid;methanol;methyl 2-bromo-4-chlorobenzoate;sulfuric acid
SMILESCO.COC(=O)c1ccc(Cl)cc1Br.O=C(O)c1ccc(Cl)cc1Br.O=S(=O)(O)O
InChIInChI=1S/C8H6BrClO2.C7H4BrClO2.CH4O.H2O4S/c1-12-8(11)6-3-2-5(10)4-7(6)9;8-6-3-4(9)1-2-5(6)7(10)11;1-2;1-5(2,3)4/h2-4H,1H3;1-3H,(H,10,11);2H,1H3;(H2,1,2,3,4)
InChIKeyMQNQPEJGNCEPLW-UHFFFAOYSA-N
XLogP4.65
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.08
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 58541939
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methyl 2-[(2-bromo-4-chlorobenzoyl)amino]benzoate
CID 103763170
4-chloro-2-methylsulfonyloxybenzoic acid
CID 18977944
methyl 2-bromo-4-ethylsulfonylbenzoate
CID 146240570
propyl 2-bromo-4-chlorobenzoate
CID 103766992
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CID 162051052
methyl 3-bromo-2,5-dichlorobenzoate
CID 57362641
methyl 5-chloro-2-methylsulfonylbenzoate
CID 66877882
2-bromoterephthalic acid;4-chlorophthalic acid
CID 70572370
methyl 4-chloro-2-(sulfamoylamino)benzoate
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5-chloro-2-methoxycarbonylbenzenediazonium;hydrogen sulfate
CID 11119972

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chlorobenzoic acid;methanol;methyl 2-bromo-4-chlorobenzoate;sulfuric acid?
The IUPAC name of 2-bromo-4-chlorobenzoic acid;methanol;methyl 2-bromo-4-chlorobenzoate;sulfuric acid (CID 158790504) is 2-bromo-4-chlorobenzoic acid;methanol;methyl 2-bromo-4-chlorobenzoate;sulfuric acid.
What is the SMILES notation for 2-bromo-4-chlorobenzoic acid;methanol;methyl 2-bromo-4-chlorobenzoate;sulfuric acid?
The canonical SMILES for 2-bromo-4-chlorobenzoic acid;methanol;methyl 2-bromo-4-chlorobenzoate;sulfuric acid is CO.COC(=O)c1ccc(Cl)cc1Br.O=C(O)c1ccc(Cl)cc1Br.O=S(=O)(O)O.
What is the InChIKey of 2-bromo-4-chlorobenzoic acid;methanol;methyl 2-bromo-4-chlorobenzoate;sulfuric acid?
The InChIKey is MQNQPEJGNCEPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClO2.C7H4BrClO2.CH4O.H2O4S/c1-12-8(11)6-3-2-5(10)4-7(6)9;8-6-3-4(9)1-2-5(6)7(10)11;1-2;1-5(2,3)4/h2-4H,1H3;1-3H,(H,10,11);2H,1H3;(H2,1,2,3,4).
What are the key properties of 2-bromo-4-chlorobenzoic acid;methanol;methyl 2-bromo-4-chlorobenzoate;sulfuric acid?
2-bromo-4-chlorobenzoic acid;methanol;methyl 2-bromo-4-chlorobenzoate;sulfuric acid has a molecular weight of 615.08 g/mol, XLogP of 4.65, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chlorobenzoic acid;methanol;methyl 2-bromo-4-chlorobenzoate;sulfuric acid is sourced from PubChem (CID 158790504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).