2-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfinylacetic acid

C14H13F6NO3S — CID 58466005

IUPAC2-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfinylacetic acid
SMILESO=C(O)CS(=O)C1CCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H13F6NO3S/c15-13(16,17)8-3-9(14(18,19)20)5-10(4-8)21-2-1-11(6-21)25(24)7-12(22)23/h3-5,11H,1-2,6-7H2,(H,22,23)
InChIKeyXQMLOWBFJBRFPI-UHFFFAOYSA-N
MW389.32 g/mol
LogP3.14
Rot. Bonds4

About 2-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfinylacetic acid

2-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfinylacetic acid (PubChem CID 58466005) has the molecular formula C14H13F6NO3S and a molecular weight of 389.32 g/mol. Its IUPAC name is 2-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfinylacetic acid.

Molecular Properties

Compound Name2-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfinylacetic acid
PubChem CID58466005
Molecular FormulaC14H13F6NO3S
Molecular Weight389.32 g/mol
Exact Mass389.05
IUPAC Name2-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfinylacetic acid
SMILESO=C(O)CS(=O)C1CCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H13F6NO3S/c15-13(16,17)8-3-9(14(18,19)20)5-10(4-8)21-2-1-11(6-21)25(24)7-12(22)23/h3-5,11H,1-2,6-7H2,(H,22,23)
InChIKeyXQMLOWBFJBRFPI-UHFFFAOYSA-N
XLogP3.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfinylacetic acid?
The IUPAC name of 2-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfinylacetic acid (CID 58466005) is 2-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfinylacetic acid.
What is the SMILES notation for 2-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfinylacetic acid?
The canonical SMILES for 2-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfinylacetic acid is O=C(O)CS(=O)C1CCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 2-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfinylacetic acid?
The InChIKey is XQMLOWBFJBRFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6NO3S/c15-13(16,17)8-3-9(14(18,19)20)5-10(4-8)21-2-1-11(6-21)25(24)7-12(22)23/h3-5,11H,1-2,6-7H2,(H,22,23).
What are the key properties of 2-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfinylacetic acid?
2-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfinylacetic acid has a molecular weight of 389.32 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfinylacetic acid is sourced from PubChem (CID 58466005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).