(2,2-difluoro-1,3-benzodioxol-5-yl)methyl methanesulfonate

C9H8F2O5S — CID 118084149

IUPAC(2,2-difluoro-1,3-benzodioxol-5-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C9H8F2O5S/c1-17(12,13)14-5-6-2-3-7-8(4-6)16-9(10,11)15-7/h2-4H,5H2,1H3
InChIKeyCIHMWMSMLVNFNL-UHFFFAOYSA-N
MW266.22 g/mol
LogP1.48
Rot. Bonds3

About (2,2-difluoro-1,3-benzodioxol-5-yl)methyl methanesulfonate

(2,2-difluoro-1,3-benzodioxol-5-yl)methyl methanesulfonate (PubChem CID 118084149) has the molecular formula C9H8F2O5S and a molecular weight of 266.22 g/mol. Its IUPAC name is (2,2-difluoro-1,3-benzodioxol-5-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(2,2-difluoro-1,3-benzodioxol-5-yl)methyl methanesulfonate
PubChem CID118084149
Molecular FormulaC9H8F2O5S
Molecular Weight266.22 g/mol
Exact Mass266.01
IUPAC Name(2,2-difluoro-1,3-benzodioxol-5-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C9H8F2O5S/c1-17(12,13)14-5-6-2-3-7-8(4-6)16-9(10,11)15-7/h2-4H,5H2,1H3
InChIKeyCIHMWMSMLVNFNL-UHFFFAOYSA-N
XLogP1.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N,N-dimethylmethanamine
CID 142063665
2,2-difluoro-5-(2-methylpropyl)-1,3-benzodioxole
CID 22890491
N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-methylpropan-2-amine
CID 20687175
5-(2-bromoethyl)-2,2-difluoro-1,3-benzodioxole
CID 131002530
(2R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-amine
CID 133082521
(4-methylphenyl)methyl methanesulfonate
CID 22896234
2-[4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]phenyl]phenyl]ethyl methanesulfonate
CID 141088358
(4-chloro-3-methylphenyl)methyl methanesulfonate
CID 130140926
[4-(methylsulfonylmethyl)phenyl]methyl methanesulfonate
CID 90133397
(4-iodophenyl)methyl methanesulfonate
CID 11109725
2,2-difluoro-1,3-benzodioxole-5-sulfonyl chloride
CID 22500053
(3-bromo-4-chlorophenyl)methyl methanesulfonate
CID 86671601

Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-1,3-benzodioxol-5-yl)methyl methanesulfonate?
The IUPAC name of (2,2-difluoro-1,3-benzodioxol-5-yl)methyl methanesulfonate (CID 118084149) is (2,2-difluoro-1,3-benzodioxol-5-yl)methyl methanesulfonate.
What is the SMILES notation for (2,2-difluoro-1,3-benzodioxol-5-yl)methyl methanesulfonate?
The canonical SMILES for (2,2-difluoro-1,3-benzodioxol-5-yl)methyl methanesulfonate is CS(=O)(=O)OCc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of (2,2-difluoro-1,3-benzodioxol-5-yl)methyl methanesulfonate?
The InChIKey is CIHMWMSMLVNFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2O5S/c1-17(12,13)14-5-6-2-3-7-8(4-6)16-9(10,11)15-7/h2-4H,5H2,1H3.
What are the key properties of (2,2-difluoro-1,3-benzodioxol-5-yl)methyl methanesulfonate?
(2,2-difluoro-1,3-benzodioxol-5-yl)methyl methanesulfonate has a molecular weight of 266.22 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-1,3-benzodioxol-5-yl)methyl methanesulfonate is sourced from PubChem (CID 118084149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).