(2-bromo-4-chlorophenyl)-hydroxymethanesulfonic acid

C7H6BrClO4S — CID 103574144

IUPAC(2-bromo-4-chlorophenyl)-hydroxymethanesulfonic acid
SMILESO=S(=O)(O)C(O)c1ccc(Cl)cc1Br
InChIInChI=1S/C7H6BrClO4S/c8-6-3-4(9)1-2-5(6)7(10)14(11,12)13/h1-3,7,10H,(H,11,12,13)
InChIKeyBPGLJVMDLYALBP-UHFFFAOYSA-N
MW301.55 g/mol
LogP1.98
Rot. Bonds2

About (2-bromo-4-chlorophenyl)-hydroxymethanesulfonic acid

(2-bromo-4-chlorophenyl)-hydroxymethanesulfonic acid (PubChem CID 103574144) has the molecular formula C7H6BrClO4S and a molecular weight of 301.55 g/mol. Its IUPAC name is (2-bromo-4-chlorophenyl)-hydroxymethanesulfonic acid.

Molecular Properties

Compound Name(2-bromo-4-chlorophenyl)-hydroxymethanesulfonic acid
PubChem CID103574144
Molecular FormulaC7H6BrClO4S
Molecular Weight301.55 g/mol
Exact Mass299.89
IUPAC Name(2-bromo-4-chlorophenyl)-hydroxymethanesulfonic acid
SMILESO=S(=O)(O)C(O)c1ccc(Cl)cc1Br
InChIInChI=1S/C7H6BrClO4S/c8-6-3-4(9)1-2-5(6)7(10)14(11,12)13/h1-3,7,10H,(H,11,12,13)
InChIKeyBPGLJVMDLYALBP-UHFFFAOYSA-N
XLogP1.98
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.55
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-amino-1-(2-bromo-4-chlorophenyl)propan-2-ol
CID 131128779
(1R,2S)-1-amino-1-(2-bromo-4-chlorophenyl)propan-2-ol
CID 130613122
(2-bromo-4-chlorophenyl)-(2,5-dibromophenyl)methanol
CID 114024842
4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanamide
CID 171900253
(2-bromo-4-chlorophenyl)-(2-chloro-4,5-difluorophenyl)methanol
CID 107991378
(2-bromo-4-chlorophenyl)-(2,5-dibromo-4-methylphenyl)methanol
CID 107991315
(2-bromo-4-chlorophenyl)-(4-bromo-2,5-dimethoxyphenyl)methanol
CID 107991354
methyl (2S)-2-amino-2-(2-bromo-4-chlorophenyl)acetate
CID 130055209
1-(2-bromo-4-chlorophenyl)-1-methoxypropan-2-one
CID 83224628
diethyl 2-(2-bromo-4-chlorophenyl)propanedioate
CID 177019430
2-bromo-4-chlorobenzenesulfonamide
CID 79018093
(2-bromo-4-chlorophenyl)-(4-chlorophenyl)methanamine
CID 114024420

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-chlorophenyl)-hydroxymethanesulfonic acid?
The IUPAC name of (2-bromo-4-chlorophenyl)-hydroxymethanesulfonic acid (CID 103574144) is (2-bromo-4-chlorophenyl)-hydroxymethanesulfonic acid.
What is the SMILES notation for (2-bromo-4-chlorophenyl)-hydroxymethanesulfonic acid?
The canonical SMILES for (2-bromo-4-chlorophenyl)-hydroxymethanesulfonic acid is O=S(=O)(O)C(O)c1ccc(Cl)cc1Br.
What is the InChIKey of (2-bromo-4-chlorophenyl)-hydroxymethanesulfonic acid?
The InChIKey is BPGLJVMDLYALBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrClO4S/c8-6-3-4(9)1-2-5(6)7(10)14(11,12)13/h1-3,7,10H,(H,11,12,13).
What are the key properties of (2-bromo-4-chlorophenyl)-hydroxymethanesulfonic acid?
(2-bromo-4-chlorophenyl)-hydroxymethanesulfonic acid has a molecular weight of 301.55 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-chlorophenyl)-hydroxymethanesulfonic acid is sourced from PubChem (CID 103574144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).