3,5-dichloro-4-(tribromomethylsulfonyl)benzoic acid

C8H3Br3Cl2O4S — CID 22887809

IUPAC3,5-dichloro-4-(tribromomethylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(Cl)c(S(=O)(=O)C(Br)(Br)Br)c(Cl)c1
InChIInChI=1S/C8H3Br3Cl2O4S/c9-8(10,11)18(16,17)6-4(12)1-3(7(14)15)2-5(6)13/h1-2H,(H,14,15)
InChIKeyVYUBMIHORJOGPH-UHFFFAOYSA-N
MW505.79 g/mol
LogP4.26
Rot. Bonds2

About 3,5-dichloro-4-(tribromomethylsulfonyl)benzoic acid

3,5-dichloro-4-(tribromomethylsulfonyl)benzoic acid (PubChem CID 22887809) has the molecular formula C8H3Br3Cl2O4S and a molecular weight of 505.79 g/mol. Its IUPAC name is 3,5-dichloro-4-(tribromomethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-(tribromomethylsulfonyl)benzoic acid
PubChem CID22887809
Molecular FormulaC8H3Br3Cl2O4S
Molecular Weight505.79 g/mol
Exact Mass501.67
IUPAC Name3,5-dichloro-4-(tribromomethylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(Cl)c(S(=O)(=O)C(Br)(Br)Br)c(Cl)c1
InChIInChI=1S/C8H3Br3Cl2O4S/c9-8(10,11)18(16,17)6-4(12)1-3(7(14)15)2-5(6)13/h1-2H,(H,14,15)
InChIKeyVYUBMIHORJOGPH-UHFFFAOYSA-N
XLogP4.26
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.79
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-chloro-4-iodobenzoic acid
CID 18953341
3,4-dichloro-5-fluorobenzoic acid
CID 50997844
3-chloro-4-methoxy-5-propan-2-ylbenzoic acid
CID 117329554
3-chloro-4-methoxy-5-(trifluoromethyl)benzoic acid
CID 67041821
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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(tribromomethylsulfonyl)benzoic acid?
The IUPAC name of 3,5-dichloro-4-(tribromomethylsulfonyl)benzoic acid (CID 22887809) is 3,5-dichloro-4-(tribromomethylsulfonyl)benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-(tribromomethylsulfonyl)benzoic acid?
The canonical SMILES for 3,5-dichloro-4-(tribromomethylsulfonyl)benzoic acid is O=C(O)c1cc(Cl)c(S(=O)(=O)C(Br)(Br)Br)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-(tribromomethylsulfonyl)benzoic acid?
The InChIKey is VYUBMIHORJOGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Br3Cl2O4S/c9-8(10,11)18(16,17)6-4(12)1-3(7(14)15)2-5(6)13/h1-2H,(H,14,15).
What are the key properties of 3,5-dichloro-4-(tribromomethylsulfonyl)benzoic acid?
3,5-dichloro-4-(tribromomethylsulfonyl)benzoic acid has a molecular weight of 505.79 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(tribromomethylsulfonyl)benzoic acid is sourced from PubChem (CID 22887809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).