(4-ethoxyphenyl) [3-(trifluoromethyl)phenyl]methanesulfonate

C16H15F3O4S — CID 52883540

IUPAC(4-ethoxyphenyl) [3-(trifluoromethyl)phenyl]methanesulfonate
SMILESCCOc1ccc(OS(=O)(=O)Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H15F3O4S/c1-2-22-14-6-8-15(9-7-14)23-24(20,21)11-12-4-3-5-13(10-12)16(17,18)19/h3-10H,2,11H2,1H3
InChIKeyVLPRBHSKMQHHPZ-UHFFFAOYSA-N
MW360.35 g/mol
LogP4.01
Rot. Bonds6

About (4-ethoxyphenyl) [3-(trifluoromethyl)phenyl]methanesulfonate

(4-ethoxyphenyl) [3-(trifluoromethyl)phenyl]methanesulfonate (PubChem CID 52883540) has the molecular formula C16H15F3O4S and a molecular weight of 360.35 g/mol. Its IUPAC name is (4-ethoxyphenyl) [3-(trifluoromethyl)phenyl]methanesulfonate.

Molecular Properties

Compound Name(4-ethoxyphenyl) [3-(trifluoromethyl)phenyl]methanesulfonate
PubChem CID52883540
Molecular FormulaC16H15F3O4S
Molecular Weight360.35 g/mol
Exact Mass360.06
IUPAC Name(4-ethoxyphenyl) [3-(trifluoromethyl)phenyl]methanesulfonate
SMILESCCOc1ccc(OS(=O)(=O)Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H15F3O4S/c1-2-22-14-6-8-15(9-7-14)23-24(20,21)11-12-4-3-5-13(10-12)16(17,18)19/h3-10H,2,11H2,1H3
InChIKeyVLPRBHSKMQHHPZ-UHFFFAOYSA-N
XLogP4.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 54.01
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

1-ethoxy-4-[2-[3-(trifluoromethyl)phenoxy]ethoxy]benzene
CID 2283088
1-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 112788880
N-(cyanomethyl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 15616017
N-[2-(propylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 120715926
3-(4-ethoxyphenyl)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
CID 110583268
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 100604334
1-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 60627887
2-(4-ethoxyphenyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 26010094
3,4-diethoxy-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 47009155
2-(4-ethoxyphenyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 26010093
2-(4-ethoxyphenoxy)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 86812682
1-fluorosulfonyloxy-3-(trifluoromethyl)benzene
CID 71651266

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl) [3-(trifluoromethyl)phenyl]methanesulfonate?
The IUPAC name of (4-ethoxyphenyl) [3-(trifluoromethyl)phenyl]methanesulfonate (CID 52883540) is (4-ethoxyphenyl) [3-(trifluoromethyl)phenyl]methanesulfonate.
What is the SMILES notation for (4-ethoxyphenyl) [3-(trifluoromethyl)phenyl]methanesulfonate?
The canonical SMILES for (4-ethoxyphenyl) [3-(trifluoromethyl)phenyl]methanesulfonate is CCOc1ccc(OS(=O)(=O)Cc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of (4-ethoxyphenyl) [3-(trifluoromethyl)phenyl]methanesulfonate?
The InChIKey is VLPRBHSKMQHHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3O4S/c1-2-22-14-6-8-15(9-7-14)23-24(20,21)11-12-4-3-5-13(10-12)16(17,18)19/h3-10H,2,11H2,1H3.
What are the key properties of (4-ethoxyphenyl) [3-(trifluoromethyl)phenyl]methanesulfonate?
(4-ethoxyphenyl) [3-(trifluoromethyl)phenyl]methanesulfonate has a molecular weight of 360.35 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl) [3-(trifluoromethyl)phenyl]methanesulfonate is sourced from PubChem (CID 52883540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).