propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoate

C19H20F2O4S — CID 16755364

IUPACpropan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoate
SMILESCC(C)OC(=O)C[C@H](c1ccc(S(C)(=O)=O)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C19H20F2O4S/c1-12(2)25-19(22)11-18(14-8-15(20)10-16(21)9-14)13-4-6-17(7-5-13)26(3,23)24/h4-10,12,18H,11H2,1-3H3/t18-/m1/s1
InChIKeyXMZIGLVBWOEBDE-GOSISDBHSA-N
MW382.43 g/mol
LogP3.84
Rot. Bonds6

About propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoate

propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoate (PubChem CID 16755364) has the molecular formula C19H20F2O4S and a molecular weight of 382.43 g/mol. Its IUPAC name is propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoate
PubChem CID16755364
Molecular FormulaC19H20F2O4S
Molecular Weight382.43 g/mol
Exact Mass382.11
IUPAC Namepropan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoate
SMILESCC(C)OC(=O)C[C@H](c1ccc(S(C)(=O)=O)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C19H20F2O4S/c1-12(2)25-19(22)11-18(14-8-15(20)10-16(21)9-14)13-4-6-17(7-5-13)26(3,23)24/h4-10,12,18H,11H2,1-3H3/t18-/m1/s1
InChIKeyXMZIGLVBWOEBDE-GOSISDBHSA-N
XLogP3.84
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoate?
The IUPAC name of propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoate (CID 16755364) is propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoate.
What is the SMILES notation for propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoate?
The canonical SMILES for propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoate is CC(C)OC(=O)C[C@H](c1ccc(S(C)(=O)=O)cc1)c1cc(F)cc(F)c1.
What is the InChIKey of propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoate?
The InChIKey is XMZIGLVBWOEBDE-GOSISDBHSA-N. The full InChI is InChI=1S/C19H20F2O4S/c1-12(2)25-19(22)11-18(14-8-15(20)10-16(21)9-14)13-4-6-17(7-5-13)26(3,23)24/h4-10,12,18H,11H2,1-3H3/t18-/m1/s1.
What are the key properties of propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoate?
propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoate has a molecular weight of 382.43 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoate is sourced from PubChem (CID 16755364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).