[4-(trifluoromethoxy)phenyl]methyl methanesulfonate

C9H9F3O4S — CID 21265728

IUPAC[4-(trifluoromethoxy)phenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C9H9F3O4S/c1-17(13,14)15-6-7-2-4-8(5-3-7)16-9(10,11)12/h2-5H,6H2,1H3
InChIKeyGFIHRILOOORDCE-UHFFFAOYSA-N
MW270.23 g/mol
LogP2.06
Rot. Bonds4

About [4-(trifluoromethoxy)phenyl]methyl methanesulfonate

[4-(trifluoromethoxy)phenyl]methyl methanesulfonate (PubChem CID 21265728) has the molecular formula C9H9F3O4S and a molecular weight of 270.23 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl]methyl methanesulfonate
PubChem CID21265728
Molecular FormulaC9H9F3O4S
Molecular Weight270.23 g/mol
Exact Mass270.02
IUPAC Name[4-(trifluoromethoxy)phenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C9H9F3O4S/c1-17(13,14)15-6-7-2-4-8(5-3-7)16-9(10,11)12/h2-5H,6H2,1H3
InChIKeyGFIHRILOOORDCE-UHFFFAOYSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-ethoxyphenyl)methyl methanesulfonate
CID 91756757
(4-methylphenyl)methyl methanesulfonate
CID 22896234
N-methyl-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide
CID 145265613
[4-(methylsulfonylmethyl)phenyl]methyl methanesulfonate
CID 90133397
(4-iodophenyl)methyl methanesulfonate
CID 11109725
1-ethyl-4-[[4-(trifluoromethoxy)phenyl]methoxy]benzene
CID 64765106
1-(propan-2-yloxymethyl)-4-(trifluoromethoxy)benzene
CID 91726745
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]ethanone
CID 52561273
2-methyl-1-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]propan-2-amine
CID 81189605
2-methyl-2-[[4-(trifluoromethoxy)phenyl]methoxy]propan-1-amine
CID 65053013
[4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide
CID 91020906

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl]methyl methanesulfonate?
The IUPAC name of [4-(trifluoromethoxy)phenyl]methyl methanesulfonate (CID 21265728) is [4-(trifluoromethoxy)phenyl]methyl methanesulfonate.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl]methyl methanesulfonate?
The canonical SMILES for [4-(trifluoromethoxy)phenyl]methyl methanesulfonate is CS(=O)(=O)OCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethoxy)phenyl]methyl methanesulfonate?
The InChIKey is GFIHRILOOORDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O4S/c1-17(13,14)15-6-7-2-4-8(5-3-7)16-9(10,11)12/h2-5H,6H2,1H3.
What are the key properties of [4-(trifluoromethoxy)phenyl]methyl methanesulfonate?
[4-(trifluoromethoxy)phenyl]methyl methanesulfonate has a molecular weight of 270.23 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl]methyl methanesulfonate is sourced from PubChem (CID 21265728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).