methyl 5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate

C12H13F3O5S — CID 58863349

IUPACmethyl 5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)ccc1O[C@@H](C)C(F)(F)F
InChIInChI=1S/C12H13F3O5S/c1-7(12(13,14)15)20-10-5-4-8(21(3,17)18)6-9(10)11(16)19-2/h4-7H,1-3H3/t7-/m0/s1
InChIKeyBVJQZAHQFKJQSQ-ZETCQYMHSA-N
MW326.29 g/mol
LogP2.21
Rot. Bonds4

About methyl 5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate

methyl 5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate (PubChem CID 58863349) has the molecular formula C12H13F3O5S and a molecular weight of 326.29 g/mol. Its IUPAC name is methyl 5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
PubChem CID58863349
Molecular FormulaC12H13F3O5S
Molecular Weight326.29 g/mol
Exact Mass326.04
IUPAC Namemethyl 5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)ccc1O[C@@H](C)C(F)(F)F
InChIInChI=1S/C12H13F3O5S/c1-7(12(13,14)15)20-10-5-4-8(21(3,17)18)6-9(10)11(16)19-2/h4-7H,1-3H3/t7-/m0/s1
InChIKeyBVJQZAHQFKJQSQ-ZETCQYMHSA-N
XLogP2.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate?
The IUPAC name of methyl 5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate (CID 58863349) is methyl 5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate.
What is the SMILES notation for methyl 5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate?
The canonical SMILES for methyl 5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate is COC(=O)c1cc(S(C)(=O)=O)ccc1O[C@@H](C)C(F)(F)F.
What is the InChIKey of methyl 5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate?
The InChIKey is BVJQZAHQFKJQSQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13F3O5S/c1-7(12(13,14)15)20-10-5-4-8(21(3,17)18)6-9(10)11(16)19-2/h4-7H,1-3H3/t7-/m0/s1.
What are the key properties of methyl 5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate?
methyl 5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate has a molecular weight of 326.29 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate is sourced from PubChem (CID 58863349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).