(3-bromo-2-chloro-6-fluorophenyl)methanesulfonic acid

C7H5BrClFO3S — CID 87086597

IUPAC(3-bromo-2-chloro-6-fluorophenyl)methanesulfonic acid
SMILESO=S(=O)(O)Cc1c(F)ccc(Br)c1Cl
InChIInChI=1S/C7H5BrClFO3S/c8-5-1-2-6(10)4(7(5)9)3-14(11,12)13/h1-2H,3H2,(H,11,12,13)
InChIKeyVYCQVLFGJLEXSU-UHFFFAOYSA-N
MW303.54 g/mol
LogP2.63
Rot. Bonds2

About (3-bromo-2-chloro-6-fluorophenyl)methanesulfonic acid

(3-bromo-2-chloro-6-fluorophenyl)methanesulfonic acid (PubChem CID 87086597) has the molecular formula C7H5BrClFO3S and a molecular weight of 303.54 g/mol. Its IUPAC name is (3-bromo-2-chloro-6-fluorophenyl)methanesulfonic acid.

Molecular Properties

Compound Name(3-bromo-2-chloro-6-fluorophenyl)methanesulfonic acid
PubChem CID87086597
Molecular FormulaC7H5BrClFO3S
Molecular Weight303.54 g/mol
Exact Mass301.88
IUPAC Name(3-bromo-2-chloro-6-fluorophenyl)methanesulfonic acid
SMILESO=S(=O)(O)Cc1c(F)ccc(Br)c1Cl
InChIInChI=1S/C7H5BrClFO3S/c8-5-1-2-6(10)4(7(5)9)3-14(11,12)13/h1-2H,3H2,(H,11,12,13)
InChIKeyVYCQVLFGJLEXSU-UHFFFAOYSA-N
XLogP2.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.54
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 157318838
CID 157318838
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2-amino-1-(3-bromo-2-chloro-6-fluorophenyl)ethanone;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-chloro-6-fluorophenyl)methanesulfonic acid?
The IUPAC name of (3-bromo-2-chloro-6-fluorophenyl)methanesulfonic acid (CID 87086597) is (3-bromo-2-chloro-6-fluorophenyl)methanesulfonic acid.
What is the SMILES notation for (3-bromo-2-chloro-6-fluorophenyl)methanesulfonic acid?
The canonical SMILES for (3-bromo-2-chloro-6-fluorophenyl)methanesulfonic acid is O=S(=O)(O)Cc1c(F)ccc(Br)c1Cl.
What is the InChIKey of (3-bromo-2-chloro-6-fluorophenyl)methanesulfonic acid?
The InChIKey is VYCQVLFGJLEXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClFO3S/c8-5-1-2-6(10)4(7(5)9)3-14(11,12)13/h1-2H,3H2,(H,11,12,13).
What are the key properties of (3-bromo-2-chloro-6-fluorophenyl)methanesulfonic acid?
(3-bromo-2-chloro-6-fluorophenyl)methanesulfonic acid has a molecular weight of 303.54 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-chloro-6-fluorophenyl)methanesulfonic acid is sourced from PubChem (CID 87086597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).