(3R)-4,4-difluoro-3-(4-methoxyphenyl)sulfonylbutanoate

C11H11F2O5S- — CID 24916934

IUPAC(3R)-4,4-difluoro-3-(4-methoxyphenyl)sulfonylbutanoate
SMILESCOc1ccc(S(=O)(=O)[C@H](CC(=O)[O-])C(F)F)cc1
InChIInChI=1S/C11H12F2O5S/c1-18-7-2-4-8(5-3-7)19(16,17)9(11(12)13)6-10(14)15/h2-5,9,11H,6H2,1H3,(H,14,15)/p-1/t9-/m1/s1
InChIKeyOBQLOVWIRUXBAW-SECBINFHSA-M
MW293.27 g/mol
LogP0.24
Rot. Bonds6

About (3R)-4,4-difluoro-3-(4-methoxyphenyl)sulfonylbutanoate

(3R)-4,4-difluoro-3-(4-methoxyphenyl)sulfonylbutanoate (PubChem CID 24916934) has the molecular formula C11H11F2O5S- and a molecular weight of 293.27 g/mol. Its IUPAC name is (3R)-4,4-difluoro-3-(4-methoxyphenyl)sulfonylbutanoate.

Molecular Properties

Compound Name(3R)-4,4-difluoro-3-(4-methoxyphenyl)sulfonylbutanoate
PubChem CID24916934
Molecular FormulaC11H11F2O5S-
Molecular Weight293.27 g/mol
Exact Mass293.03
IUPAC Name(3R)-4,4-difluoro-3-(4-methoxyphenyl)sulfonylbutanoate
SMILESCOc1ccc(S(=O)(=O)[C@H](CC(=O)[O-])C(F)F)cc1
InChIInChI=1S/C11H12F2O5S/c1-18-7-2-4-8(5-3-7)19(16,17)9(11(12)13)6-10(14)15/h2-5,9,11H,6H2,1H3,(H,14,15)/p-1/t9-/m1/s1
InChIKeyOBQLOVWIRUXBAW-SECBINFHSA-M
XLogP0.24
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-4,4-difluoro-3-(4-methoxyphenyl)sulfonylbutanoate?
The IUPAC name of (3R)-4,4-difluoro-3-(4-methoxyphenyl)sulfonylbutanoate (CID 24916934) is (3R)-4,4-difluoro-3-(4-methoxyphenyl)sulfonylbutanoate.
What is the SMILES notation for (3R)-4,4-difluoro-3-(4-methoxyphenyl)sulfonylbutanoate?
The canonical SMILES for (3R)-4,4-difluoro-3-(4-methoxyphenyl)sulfonylbutanoate is COc1ccc(S(=O)(=O)[C@H](CC(=O)[O-])C(F)F)cc1.
What is the InChIKey of (3R)-4,4-difluoro-3-(4-methoxyphenyl)sulfonylbutanoate?
The InChIKey is OBQLOVWIRUXBAW-SECBINFHSA-M. The full InChI is InChI=1S/C11H12F2O5S/c1-18-7-2-4-8(5-3-7)19(16,17)9(11(12)13)6-10(14)15/h2-5,9,11H,6H2,1H3,(H,14,15)/p-1/t9-/m1/s1.
What are the key properties of (3R)-4,4-difluoro-3-(4-methoxyphenyl)sulfonylbutanoate?
(3R)-4,4-difluoro-3-(4-methoxyphenyl)sulfonylbutanoate has a molecular weight of 293.27 g/mol, XLogP of 0.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,4-difluoro-3-(4-methoxyphenyl)sulfonylbutanoate is sourced from PubChem (CID 24916934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).