methyl 2-chloro-4-fluorobenzenesulfonate

C7H6ClFO3S — CID 89056291

IUPACmethyl 2-chloro-4-fluorobenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C7H6ClFO3S/c1-12-13(10,11)7-3-2-5(9)4-6(7)8/h2-4H,1H3
InChIKeyZQSBVPASORFXPU-UHFFFAOYSA-N
MW224.64 g/mol
LogP1.81
Rot. Bonds2

About methyl 2-chloro-4-fluorobenzenesulfonate

methyl 2-chloro-4-fluorobenzenesulfonate (PubChem CID 89056291) has the molecular formula C7H6ClFO3S and a molecular weight of 224.64 g/mol. Its IUPAC name is methyl 2-chloro-4-fluorobenzenesulfonate.

Molecular Properties

Compound Namemethyl 2-chloro-4-fluorobenzenesulfonate
PubChem CID89056291
Molecular FormulaC7H6ClFO3S
Molecular Weight224.64 g/mol
Exact Mass223.97
IUPAC Namemethyl 2-chloro-4-fluorobenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C7H6ClFO3S/c1-12-13(10,11)7-3-2-5(9)4-6(7)8/h2-4H,1H3
InChIKeyZQSBVPASORFXPU-UHFFFAOYSA-N
XLogP1.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.64
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl) 2-chloro-4-fluorobenzenesulfonate
CID 47154507
methyl 4-fluoro-2-methylbenzenesulfonate
CID 117037987
2-chloro-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 47154916
2-chloro-4-fluoro-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide
CID 82724404
(2-phenylphenyl) 2-chloro-4-fluorobenzenesulfonate
CID 39977505
2-chloro-N-ethyl-4-fluorobenzenesulfonamide
CID 18338331
2-chloro-N-[2-[(2-chloro-4-fluorophenyl)sulfonylamino]ethyl]-4-fluorobenzenesulfonamide
CID 52565640
2-chloro-4-fluoro-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120717723
3-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936858
methyl 2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpentanoate
CID 43431070
3-[(2-chloro-4-fluorophenyl)sulfonylmethyl]-5-(methoxymethyl)-1,2-oxazole
CID 146144239
4-(2-chloro-4-fluorophenyl)sulfonyl-2-methyl-3-oxobutanethial
CID 123912564

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-fluorobenzenesulfonate?
The IUPAC name of methyl 2-chloro-4-fluorobenzenesulfonate (CID 89056291) is methyl 2-chloro-4-fluorobenzenesulfonate.
What is the SMILES notation for methyl 2-chloro-4-fluorobenzenesulfonate?
The canonical SMILES for methyl 2-chloro-4-fluorobenzenesulfonate is COS(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-fluorobenzenesulfonate?
The InChIKey is ZQSBVPASORFXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClFO3S/c1-12-13(10,11)7-3-2-5(9)4-6(7)8/h2-4H,1H3.
What are the key properties of methyl 2-chloro-4-fluorobenzenesulfonate?
methyl 2-chloro-4-fluorobenzenesulfonate has a molecular weight of 224.64 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-fluorobenzenesulfonate is sourced from PubChem (CID 89056291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).