(4-chloro-3-fluorophenyl)-hydroxymethanesulfonic acid

C7H6ClFO4S — CID 103574107

IUPAC(4-chloro-3-fluorophenyl)-hydroxymethanesulfonic acid
SMILESO=S(=O)(O)C(O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C7H6ClFO4S/c8-5-2-1-4(3-6(5)9)7(10)14(11,12)13/h1-3,7,10H,(H,11,12,13)
InChIKeyXUPACQVXOHUZBB-UHFFFAOYSA-N
MW240.64 g/mol
LogP1.36
Rot. Bonds2

About (4-chloro-3-fluorophenyl)-hydroxymethanesulfonic acid

(4-chloro-3-fluorophenyl)-hydroxymethanesulfonic acid (PubChem CID 103574107) has the molecular formula C7H6ClFO4S and a molecular weight of 240.64 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl)-hydroxymethanesulfonic acid.

Molecular Properties

Compound Name(4-chloro-3-fluorophenyl)-hydroxymethanesulfonic acid
PubChem CID103574107
Molecular FormulaC7H6ClFO4S
Molecular Weight240.64 g/mol
Exact Mass239.97
IUPAC Name(4-chloro-3-fluorophenyl)-hydroxymethanesulfonic acid
SMILESO=S(=O)(O)C(O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C7H6ClFO4S/c8-5-2-1-4(3-6(5)9)7(10)14(11,12)13/h1-3,7,10H,(H,11,12,13)
InChIKeyXUPACQVXOHUZBB-UHFFFAOYSA-N
XLogP1.36
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.64
LogP ≤ 51.36
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

(3,4-dichlorophenyl)-hydroxymethanesulfonic acid
CID 103574429
(3-fluoro-4-methylphenyl)-hydroxymethanesulfonic acid
CID 103574297
(1S)-1-(4-chloro-3-fluorophenyl)ethane-1,2-diol
CID 97286939
3-(4-chloro-3-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823555
(3,4-dihydroxyphenyl)-hydroxymethanesulfonic acid
CID 23516386
(1S)-1-(4-chloro-3-fluorophenyl)propane-1,3-diol
CID 86696659
1-(4-chloro-3-fluorophenyl)butane-1,2,4-triol
CID 171871880
2-(4-chloro-3-fluorophenyl)-2-sulfanylacetamide
CID 173431644
N-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]benzenesulfonamide
CID 97248769
ethyl 2-(4-chloro-3-fluorophenyl)-2-hydroxyacetate
CID 62215366
1-(4-chloro-3-fluorophenyl)-2-(methylamino)ethanol
CID 62773520
(1S,2S)-2-amino-1-(4-chloro-3-fluorophenyl)propane-1,3-diol
CID 95933939

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-fluorophenyl)-hydroxymethanesulfonic acid?
The IUPAC name of (4-chloro-3-fluorophenyl)-hydroxymethanesulfonic acid (CID 103574107) is (4-chloro-3-fluorophenyl)-hydroxymethanesulfonic acid.
What is the SMILES notation for (4-chloro-3-fluorophenyl)-hydroxymethanesulfonic acid?
The canonical SMILES for (4-chloro-3-fluorophenyl)-hydroxymethanesulfonic acid is O=S(=O)(O)C(O)c1ccc(Cl)c(F)c1.
What is the InChIKey of (4-chloro-3-fluorophenyl)-hydroxymethanesulfonic acid?
The InChIKey is XUPACQVXOHUZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClFO4S/c8-5-2-1-4(3-6(5)9)7(10)14(11,12)13/h1-3,7,10H,(H,11,12,13).
What are the key properties of (4-chloro-3-fluorophenyl)-hydroxymethanesulfonic acid?
(4-chloro-3-fluorophenyl)-hydroxymethanesulfonic acid has a molecular weight of 240.64 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-fluorophenyl)-hydroxymethanesulfonic acid is sourced from PubChem (CID 103574107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).