sodium (3-bromo-4-chlorophenyl)-hydroxymethanesulfonate

C7H5BrClNaO4S — CID 103574060

IUPACsodium (3-bromo-4-chlorophenyl)-hydroxymethanesulfonate
SMILESO=S(=O)([O-])C(O)c1ccc(Cl)c(Br)c1.[Na+]
InChIInChI=1S/C7H6BrClO4S.Na/c8-5-3-4(1-2-6(5)9)7(10)14(11,12)13;/h1-3,7,10H,(H,11,12,13);/q;+1/p-1
InChIKeyTXJXVGVQTWBAAB-UHFFFAOYSA-M
MW323.53 g/mol
LogP-1.36
Rot. Bonds2

About sodium (3-bromo-4-chlorophenyl)-hydroxymethanesulfonate

sodium (3-bromo-4-chlorophenyl)-hydroxymethanesulfonate (PubChem CID 103574060) has the molecular formula C7H5BrClNaO4S and a molecular weight of 323.53 g/mol. Its IUPAC name is sodium (3-bromo-4-chlorophenyl)-hydroxymethanesulfonate.

Molecular Properties

Compound Namesodium (3-bromo-4-chlorophenyl)-hydroxymethanesulfonate
PubChem CID103574060
Molecular FormulaC7H5BrClNaO4S
Molecular Weight323.53 g/mol
Exact Mass321.87
IUPAC Namesodium (3-bromo-4-chlorophenyl)-hydroxymethanesulfonate
SMILESO=S(=O)([O-])C(O)c1ccc(Cl)c(Br)c1.[Na+]
InChIInChI=1S/C7H6BrClO4S.Na/c8-5-3-4(1-2-6(5)9)7(10)14(11,12)13;/h1-3,7,10H,(H,11,12,13);/q;+1/p-1
InChIKeyTXJXVGVQTWBAAB-UHFFFAOYSA-M
XLogP-1.36
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.53
LogP ≤ 5-1.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium (3-bromo-4-chlorophenyl)-hydroxymethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-(3-bromo-4-chlorophenyl)ethanol
CID 112756230
amino-(3-bromo-4-chlorophenyl)methanol
CID 141216325
(1S)-1-(3-bromo-4-chlorophenyl)prop-2-yn-1-ol
CID 130563381
(3,4-dichlorophenyl)-hydroxymethanesulfonic acid
CID 103574429
3-bromo-1-(3-bromo-4-chlorophenyl)propane-1,2-diol
CID 171861069
(3-bromo-4-chlorophenyl)-(4-fluorophenyl)methanol
CID 115566397
(3-bromo-4-chlorophenyl)-cyclopropylmethanol
CID 115566480
sodium (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethanesulfonate
CID 103573910
3-(3-bromo-4-chlorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 83241514
sodium (3-chloro-5-fluorophenyl)-hydroxymethanesulfonate
CID 103573975
methyl 2-(3-bromo-4-chlorophenyl)propanoate
CID 105426693
1-(3-bromo-4-chlorophenyl)but-3-en-1-ol
CID 115566306

Frequently Asked Questions

What is the IUPAC name of sodium (3-bromo-4-chlorophenyl)-hydroxymethanesulfonate?
The IUPAC name of sodium (3-bromo-4-chlorophenyl)-hydroxymethanesulfonate (CID 103574060) is sodium (3-bromo-4-chlorophenyl)-hydroxymethanesulfonate.
What is the SMILES notation for sodium (3-bromo-4-chlorophenyl)-hydroxymethanesulfonate?
The canonical SMILES for sodium (3-bromo-4-chlorophenyl)-hydroxymethanesulfonate is O=S(=O)([O-])C(O)c1ccc(Cl)c(Br)c1.[Na+].
What is the InChIKey of sodium (3-bromo-4-chlorophenyl)-hydroxymethanesulfonate?
The InChIKey is TXJXVGVQTWBAAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6BrClO4S.Na/c8-5-3-4(1-2-6(5)9)7(10)14(11,12)13;/h1-3,7,10H,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium (3-bromo-4-chlorophenyl)-hydroxymethanesulfonate?
sodium (3-bromo-4-chlorophenyl)-hydroxymethanesulfonate has a molecular weight of 323.53 g/mol, XLogP of -1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3-bromo-4-chlorophenyl)-hydroxymethanesulfonate is sourced from PubChem (CID 103574060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).