(3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine;hydrate

C14H20F3NO4S — CID 66974891

IUPAC(3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine;hydrate
SMILESCS(=O)(=O)C[C@@H](Oc1ccc(C(F)(F)F)cc1)[C@H]1CCNC1.O
InChIInChI=1S/C14H18F3NO3S.H2O/c1-22(19,20)9-13(10-6-7-18-8-10)21-12-4-2-11(3-5-12)14(15,16)17;/h2-5,10,13,18H,6-9H2,1H3;1H2/t10-,13+;/m0./s1
InChIKeyPFPXZNVJDYJFNM-SMDQHNSPSA-N
MW355.38 g/mol
LogP1.28
Rot. Bonds5

About (3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine;hydrate

(3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine;hydrate (PubChem CID 66974891) has the molecular formula C14H20F3NO4S and a molecular weight of 355.38 g/mol. Its IUPAC name is (3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine;hydrate.

Molecular Properties

Compound Name(3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine;hydrate
PubChem CID66974891
Molecular FormulaC14H20F3NO4S
Molecular Weight355.38 g/mol
Exact Mass355.11
IUPAC Name(3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine;hydrate
SMILESCS(=O)(=O)C[C@@H](Oc1ccc(C(F)(F)F)cc1)[C@H]1CCNC1.O
InChIInChI=1S/C14H18F3NO3S.H2O/c1-22(19,20)9-13(10-6-7-18-8-10)21-12-4-2-11(3-5-12)14(15,16)17;/h2-5,10,13,18H,6-9H2,1H3;1H2/t10-,13+;/m0./s1
InChIKeyPFPXZNVJDYJFNM-SMDQHNSPSA-N
XLogP1.28
TPSA86.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine;hydrate?
The IUPAC name of (3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine;hydrate (CID 66974891) is (3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine;hydrate.
What is the SMILES notation for (3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine;hydrate?
The canonical SMILES for (3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine;hydrate is CS(=O)(=O)C[C@@H](Oc1ccc(C(F)(F)F)cc1)[C@H]1CCNC1.O.
What is the InChIKey of (3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine;hydrate?
The InChIKey is PFPXZNVJDYJFNM-SMDQHNSPSA-N. The full InChI is InChI=1S/C14H18F3NO3S.H2O/c1-22(19,20)9-13(10-6-7-18-8-10)21-12-4-2-11(3-5-12)14(15,16)17;/h2-5,10,13,18H,6-9H2,1H3;1H2/t10-,13+;/m0./s1.
What are the key properties of (3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine;hydrate?
(3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine;hydrate has a molecular weight of 355.38 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine;hydrate is sourced from PubChem (CID 66974891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).