4-bromo-2-methylbenzoic acid;methanol;methyl 4-bromo-2-fluorobenzoate;thionyl dichloride

C17H17Br2Cl2FO6S — CID 160860123

IUPAC4-bromo-2-methylbenzoic acid;methanol;methyl 4-bromo-2-fluorobenzoate;thionyl dichloride
SMILESCO.COC(=O)c1ccc(Br)cc1F.Cc1cc(Br)ccc1C(=O)O.O=S(Cl)Cl
InChIInChI=1S/C8H6BrFO2.C8H7BrO2.CH4O.Cl2OS/c1-12-8(11)6-3-2-5(9)4-7(6)10;1-5-4-6(9)2-3-7(5)8(10)11;1-2;1-4(2)3/h2-4H,1H3;2-4H,1H3,(H,10,11);2H,1H3;
InChIKeySKJGWVZGXITRNK-UHFFFAOYSA-N
MW599.10 g/mol
LogP5.48
Rot. Bonds2

About 4-bromo-2-methylbenzoic acid;methanol;methyl 4-bromo-2-fluorobenzoate;thionyl dichloride

4-bromo-2-methylbenzoic acid;methanol;methyl 4-bromo-2-fluorobenzoate;thionyl dichloride (PubChem CID 160860123) has the molecular formula C17H17Br2Cl2FO6S and a molecular weight of 599.10 g/mol. Its IUPAC name is 4-bromo-2-methylbenzoic acid;methanol;methyl 4-bromo-2-fluorobenzoate;thionyl dichloride.

Molecular Properties

Compound Name4-bromo-2-methylbenzoic acid;methanol;methyl 4-bromo-2-fluorobenzoate;thionyl dichloride
PubChem CID160860123
Molecular FormulaC17H17Br2Cl2FO6S
Molecular Weight599.10 g/mol
Exact Mass595.85
IUPAC Name4-bromo-2-methylbenzoic acid;methanol;methyl 4-bromo-2-fluorobenzoate;thionyl dichloride
SMILESCO.COC(=O)c1ccc(Br)cc1F.Cc1cc(Br)ccc1C(=O)O.O=S(Cl)Cl
InChIInChI=1S/C8H6BrFO2.C8H7BrO2.CH4O.Cl2OS/c1-12-8(11)6-3-2-5(9)4-7(6)10;1-5-4-6(9)2-3-7(5)8(10)11;1-2;1-4(2)3/h2-4H,1H3;2-4H,1H3,(H,10,11);2H,1H3;
InChIKeySKJGWVZGXITRNK-UHFFFAOYSA-N
XLogP5.48
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.10
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 161186982
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CID 62136646
4-bromo-2-methylbenzoic acid;methyl 4-bromo-2-methylbenzoate;methyl 4-ethenyl-2-methylbenzoate;methyl 4-formyl-2-methylbenzoate
CID 159810314
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4-fluoro-5-methyl-2-nitrobenzoic acid;methanol;methyl 4-fluoro-5-methyl-2-nitrobenzoate;thionyl dichloride
CID 157332386
4-bromo-2-methylbenzoic acid;4-(4-methoxyphenyl)-2-methylbenzoic acid
CID 160999452
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387935
methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate
CID 58360839
lithium;4-cyano-2-methylbenzoic acid;methyl 4-cyano-2-methylbenzoate;hydroxide;hydrate
CID 158915080
4-bromo-2-fluoro-N'-(4-methylbenzoyl)benzohydrazide
CID 9086771
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387809
methyl 2-(4-bromo-2-fluoroanilino)-6-oxo-1H-pyridine-3-carboxylate
CID 66674125

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methylbenzoic acid;methanol;methyl 4-bromo-2-fluorobenzoate;thionyl dichloride?
The IUPAC name of 4-bromo-2-methylbenzoic acid;methanol;methyl 4-bromo-2-fluorobenzoate;thionyl dichloride (CID 160860123) is 4-bromo-2-methylbenzoic acid;methanol;methyl 4-bromo-2-fluorobenzoate;thionyl dichloride.
What is the SMILES notation for 4-bromo-2-methylbenzoic acid;methanol;methyl 4-bromo-2-fluorobenzoate;thionyl dichloride?
The canonical SMILES for 4-bromo-2-methylbenzoic acid;methanol;methyl 4-bromo-2-fluorobenzoate;thionyl dichloride is CO.COC(=O)c1ccc(Br)cc1F.Cc1cc(Br)ccc1C(=O)O.O=S(Cl)Cl.
What is the InChIKey of 4-bromo-2-methylbenzoic acid;methanol;methyl 4-bromo-2-fluorobenzoate;thionyl dichloride?
The InChIKey is SKJGWVZGXITRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFO2.C8H7BrO2.CH4O.Cl2OS/c1-12-8(11)6-3-2-5(9)4-7(6)10;1-5-4-6(9)2-3-7(5)8(10)11;1-2;1-4(2)3/h2-4H,1H3;2-4H,1H3,(H,10,11);2H,1H3;.
What are the key properties of 4-bromo-2-methylbenzoic acid;methanol;methyl 4-bromo-2-fluorobenzoate;thionyl dichloride?
4-bromo-2-methylbenzoic acid;methanol;methyl 4-bromo-2-fluorobenzoate;thionyl dichloride has a molecular weight of 599.10 g/mol, XLogP of 5.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methylbenzoic acid;methanol;methyl 4-bromo-2-fluorobenzoate;thionyl dichloride is sourced from PubChem (CID 160860123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).