[4-chloro-3-[chloro(difluoro)methyl]phenyl] methanesulfonate

C8H6Cl2F2O3S — CID 124928407

IUPAC[4-chloro-3-[chloro(difluoro)methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(Cl)c(C(F)(F)Cl)c1
InChIInChI=1S/C8H6Cl2F2O3S/c1-16(13,14)15-5-2-3-7(9)6(4-5)8(10,11)12/h2-4H,1H3
InChIKeyYMAVJVHUEZDJMY-UHFFFAOYSA-N
MW291.10 g/mol
LogP2.97
Rot. Bonds3

About [4-chloro-3-[chloro(difluoro)methyl]phenyl] methanesulfonate

[4-chloro-3-[chloro(difluoro)methyl]phenyl] methanesulfonate (PubChem CID 124928407) has the molecular formula C8H6Cl2F2O3S and a molecular weight of 291.10 g/mol. Its IUPAC name is [4-chloro-3-[chloro(difluoro)methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-chloro-3-[chloro(difluoro)methyl]phenyl] methanesulfonate
PubChem CID124928407
Molecular FormulaC8H6Cl2F2O3S
Molecular Weight291.10 g/mol
Exact Mass289.94
IUPAC Name[4-chloro-3-[chloro(difluoro)methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(Cl)c(C(F)(F)Cl)c1
InChIInChI=1S/C8H6Cl2F2O3S/c1-16(13,14)15-5-2-3-7(9)6(4-5)8(10,11)12/h2-4H,1H3
InChIKeyYMAVJVHUEZDJMY-UHFFFAOYSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.10
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-amino-3-(trifluoromethyl)phenyl] methanesulfonate
CID 121271151
(3-carbamoyl-4-chlorophenyl) methanesulfonate
CID 57422903
(3,4-difluorophenyl) methanesulfonate
CID 42634857
2-tert-butyl-4-methylsulfonyloxybenzenesulfonate
CID 176845919
[3-(trifluoromethoxy)phenyl] methanesulfonate
CID 18424473
[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonyloxyphenyl)propan-2-yl]phenyl] methanesulfonate
CID 14205044
1-chloro-4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)benzene
CID 59627189
2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-methylsulfonyloxypyrrole-1-carboxylic acid
CID 175242095
(3-methoxyphenyl) 4-chloro-3-(trifluoromethyl)benzenesulfonate
CID 26948780
[4-chloro-3-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] trifluoromethanesulfonate
CID 87609515
(4-iodo-3-methylphenyl) methanesulfonate
CID 10470738
(6-aminonaphthalen-2-yl) methanesulfonate
CID 54353841

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[chloro(difluoro)methyl]phenyl] methanesulfonate?
The IUPAC name of [4-chloro-3-[chloro(difluoro)methyl]phenyl] methanesulfonate (CID 124928407) is [4-chloro-3-[chloro(difluoro)methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-chloro-3-[chloro(difluoro)methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-chloro-3-[chloro(difluoro)methyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(Cl)c(C(F)(F)Cl)c1.
What is the InChIKey of [4-chloro-3-[chloro(difluoro)methyl]phenyl] methanesulfonate?
The InChIKey is YMAVJVHUEZDJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2F2O3S/c1-16(13,14)15-5-2-3-7(9)6(4-5)8(10,11)12/h2-4H,1H3.
What are the key properties of [4-chloro-3-[chloro(difluoro)methyl]phenyl] methanesulfonate?
[4-chloro-3-[chloro(difluoro)methyl]phenyl] methanesulfonate has a molecular weight of 291.10 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[chloro(difluoro)methyl]phenyl] methanesulfonate is sourced from PubChem (CID 124928407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).