(2-chloro-5-fluorophenyl)methyl methanesulfonate

C8H8ClFO3S — CID 139022578

IUPAC(2-chloro-5-fluorophenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(F)ccc1Cl
InChIInChI=1S/C8H8ClFO3S/c1-14(11,12)13-5-6-4-7(10)2-3-8(6)9/h2-4H,5H2,1H3
InChIKeyBOZORZJGGSANNQ-UHFFFAOYSA-N
MW238.67 g/mol
LogP1.96
Rot. Bonds3

About (2-chloro-5-fluorophenyl)methyl methanesulfonate

(2-chloro-5-fluorophenyl)methyl methanesulfonate (PubChem CID 139022578) has the molecular formula C8H8ClFO3S and a molecular weight of 238.67 g/mol. Its IUPAC name is (2-chloro-5-fluorophenyl)methyl methanesulfonate.

Molecular Properties

Compound Name(2-chloro-5-fluorophenyl)methyl methanesulfonate
PubChem CID139022578
Molecular FormulaC8H8ClFO3S
Molecular Weight238.67 g/mol
Exact Mass237.99
IUPAC Name(2-chloro-5-fluorophenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(F)ccc1Cl
InChIInChI=1S/C8H8ClFO3S/c1-14(11,12)13-5-6-4-7(10)2-3-8(6)9/h2-4H,5H2,1H3
InChIKeyBOZORZJGGSANNQ-UHFFFAOYSA-N
XLogP1.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-chloro-5-fluorophenyl)methyl methanesulfonate 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

(4-chloro-3-fluoro-2-methoxyphenyl)methyl methanesulfonate
CID 171823283
N-[(2-chloro-5-fluorophenyl)methyl]-2-methylsulfonylethanamine
CID 102615517
2-[(2-chloro-5-fluorophenyl)methoxy]acetic acid
CID 102615107
(2-fluoro-3-methoxyphenyl)methyl methanesulfonate
CID 59479330
(2,3,6-trichlorophenyl)methyl methanesulfonate
CID 139714395
N-[(2-chloro-5-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 102615537
(4-chloro-3-methylphenyl)methyl methanesulfonate
CID 130140926
1-chloro-2-[(4-ethylphenoxy)methyl]-4-fluorobenzene
CID 102620565
4-[(2-chloro-5-fluorophenyl)methoxy]-3,5-dimethylbenzaldehyde
CID 102616192
3-[(2-chloro-5-fluorophenyl)methoxy]-3-methylazetidine
CID 102616694
[4-[(2-chloro-5-fluorophenyl)methoxy]-3,5-difluorophenyl]methanamine
CID 102615256
[2-[(2-chloro-5-fluorophenyl)methoxy]-4-fluorophenyl]boronic acid
CID 102616648

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-fluorophenyl)methyl methanesulfonate?
The IUPAC name of (2-chloro-5-fluorophenyl)methyl methanesulfonate (CID 139022578) is (2-chloro-5-fluorophenyl)methyl methanesulfonate.
What is the SMILES notation for (2-chloro-5-fluorophenyl)methyl methanesulfonate?
The canonical SMILES for (2-chloro-5-fluorophenyl)methyl methanesulfonate is CS(=O)(=O)OCc1cc(F)ccc1Cl.
What is the InChIKey of (2-chloro-5-fluorophenyl)methyl methanesulfonate?
The InChIKey is BOZORZJGGSANNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClFO3S/c1-14(11,12)13-5-6-4-7(10)2-3-8(6)9/h2-4H,5H2,1H3.
What are the key properties of (2-chloro-5-fluorophenyl)methyl methanesulfonate?
(2-chloro-5-fluorophenyl)methyl methanesulfonate has a molecular weight of 238.67 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-fluorophenyl)methyl methanesulfonate is sourced from PubChem (CID 139022578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).