(2R,3S)-2,3-dihydroxy-4-[3-(trifluoromethoxy)phenyl]sulfonylbutanoic acid

C11H11F3O7S — CID 58646013

IUPAC(2R,3S)-2,3-dihydroxy-4-[3-(trifluoromethoxy)phenyl]sulfonylbutanoic acid
SMILESO=C(O)[C@H](O)[C@H](O)CS(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C11H11F3O7S/c12-11(13,14)21-6-2-1-3-7(4-6)22(19,20)5-8(15)9(16)10(17)18/h1-4,8-9,15-16H,5H2,(H,17,18)/t8-,9-/m1/s1
InChIKeyCXGZVHMDOJWMKQ-RKDXNWHRSA-N
MW344.26 g/mol
LogP0.17
Rot. Bonds6

About (2R,3S)-2,3-dihydroxy-4-[3-(trifluoromethoxy)phenyl]sulfonylbutanoic acid

(2R,3S)-2,3-dihydroxy-4-[3-(trifluoromethoxy)phenyl]sulfonylbutanoic acid (PubChem CID 58646013) has the molecular formula C11H11F3O7S and a molecular weight of 344.26 g/mol. Its IUPAC name is (2R,3S)-2,3-dihydroxy-4-[3-(trifluoromethoxy)phenyl]sulfonylbutanoic acid.

Molecular Properties

Compound Name(2R,3S)-2,3-dihydroxy-4-[3-(trifluoromethoxy)phenyl]sulfonylbutanoic acid
PubChem CID58646013
Molecular FormulaC11H11F3O7S
Molecular Weight344.26 g/mol
Exact Mass344.02
IUPAC Name(2R,3S)-2,3-dihydroxy-4-[3-(trifluoromethoxy)phenyl]sulfonylbutanoic acid
SMILESO=C(O)[C@H](O)[C@H](O)CS(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C11H11F3O7S/c12-11(13,14)21-6-2-1-3-7(4-6)22(19,20)5-8(15)9(16)10(17)18/h1-4,8-9,15-16H,5H2,(H,17,18)/t8-,9-/m1/s1
InChIKeyCXGZVHMDOJWMKQ-RKDXNWHRSA-N
XLogP0.17
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2,3-dihydroxy-4-[3-(trifluoromethoxy)phenyl]sulfonylbutanoic acid?
The IUPAC name of (2R,3S)-2,3-dihydroxy-4-[3-(trifluoromethoxy)phenyl]sulfonylbutanoic acid (CID 58646013) is (2R,3S)-2,3-dihydroxy-4-[3-(trifluoromethoxy)phenyl]sulfonylbutanoic acid.
What is the SMILES notation for (2R,3S)-2,3-dihydroxy-4-[3-(trifluoromethoxy)phenyl]sulfonylbutanoic acid?
The canonical SMILES for (2R,3S)-2,3-dihydroxy-4-[3-(trifluoromethoxy)phenyl]sulfonylbutanoic acid is O=C(O)[C@H](O)[C@H](O)CS(=O)(=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of (2R,3S)-2,3-dihydroxy-4-[3-(trifluoromethoxy)phenyl]sulfonylbutanoic acid?
The InChIKey is CXGZVHMDOJWMKQ-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H11F3O7S/c12-11(13,14)21-6-2-1-3-7(4-6)22(19,20)5-8(15)9(16)10(17)18/h1-4,8-9,15-16H,5H2,(H,17,18)/t8-,9-/m1/s1.
What are the key properties of (2R,3S)-2,3-dihydroxy-4-[3-(trifluoromethoxy)phenyl]sulfonylbutanoic acid?
(2R,3S)-2,3-dihydroxy-4-[3-(trifluoromethoxy)phenyl]sulfonylbutanoic acid has a molecular weight of 344.26 g/mol, XLogP of 0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2,3-dihydroxy-4-[3-(trifluoromethoxy)phenyl]sulfonylbutanoic acid is sourced from PubChem (CID 58646013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).