3-[2-(difluoromethoxy)ethyl]-4-methylbenzenesulfonic acid

C10H12F2O4S — CID 174928305

IUPAC3-[2-(difluoromethoxy)ethyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1CCOC(F)F
InChIInChI=1S/C10H12F2O4S/c1-7-2-3-9(17(13,14)15)6-8(7)4-5-16-10(11)12/h2-3,6,10H,4-5H2,1H3,(H,13,14,15)
InChIKeyQAKBKZJJJVRZSM-UHFFFAOYSA-N
MW266.26 g/mol
LogP2.02
Rot. Bonds5

About 3-[2-(difluoromethoxy)ethyl]-4-methylbenzenesulfonic acid

3-[2-(difluoromethoxy)ethyl]-4-methylbenzenesulfonic acid (PubChem CID 174928305) has the molecular formula C10H12F2O4S and a molecular weight of 266.26 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)ethyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)ethyl]-4-methylbenzenesulfonic acid
PubChem CID174928305
Molecular FormulaC10H12F2O4S
Molecular Weight266.26 g/mol
Exact Mass266.04
IUPAC Name3-[2-(difluoromethoxy)ethyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1CCOC(F)F
InChIInChI=1S/C10H12F2O4S/c1-7-2-3-9(17(13,14)15)6-8(7)4-5-16-10(11)12/h2-3,6,10H,4-5H2,1H3,(H,13,14,15)
InChIKeyQAKBKZJJJVRZSM-UHFFFAOYSA-N
XLogP2.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1H,1H,7H-Dodecafluoroheptyl toluene-4-sulphonate
CID 562853
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 4-methylbenzene-1-sulfonate
CID 299932
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl 4-methylbenzene-1-sulfonate
CID 12033153
3,3,4,4,5,5,6,6,6-Nonafluorohexyl 4-methylbenzene-1-sulfonate
CID 86642966
1h,1h-Perfluorohexyl p-toluenesulfonate
CID 2782407
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl 4-methylbenzene-1-sulfonate
CID 4983457
(2-Fluoro-2-phenylethyl) 4-methylbenzenesulfonate
CID 12756880
7,7,8,8,9,9,10,10,11,11,12,12,12-Tridecafluoro-dodecyl tosylate
CID 23497057
6,6-Difluorohexyl 4-methylbenzenesulfonate
CID 57191649
2-(2,3-Difluorophenyl)ethyl 4-methylbenzenesulfonate
CID 86648168
[(E)-11,11,11-trifluoroundec-8-enyl] 4-methylbenzenesulfonate
CID 90276510
p-Toluenesulfonic acid 6-(trifluoromethyl)hexyl ester
CID 102202370

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)ethyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 3-[2-(difluoromethoxy)ethyl]-4-methylbenzenesulfonic acid (CID 174928305) is 3-[2-(difluoromethoxy)ethyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-[2-(difluoromethoxy)ethyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 3-[2-(difluoromethoxy)ethyl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1CCOC(F)F.
What is the InChIKey of 3-[2-(difluoromethoxy)ethyl]-4-methylbenzenesulfonic acid?
The InChIKey is QAKBKZJJJVRZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O4S/c1-7-2-3-9(17(13,14)15)6-8(7)4-5-16-10(11)12/h2-3,6,10H,4-5H2,1H3,(H,13,14,15).
What are the key properties of 3-[2-(difluoromethoxy)ethyl]-4-methylbenzenesulfonic acid?
3-[2-(difluoromethoxy)ethyl]-4-methylbenzenesulfonic acid has a molecular weight of 266.26 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)ethyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 174928305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).