(3S)-3-(2-chlorophenyl)sulfonylpyrrolidine;2,2,2-trifluoroacetic acid

C12H13ClF3NO4S — CID 86664756

IUPAC(3S)-3-(2-chlorophenyl)sulfonylpyrrolidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1ccccc1Cl)[C@H]1CCNC1
InChIInChI=1S/C10H12ClNO2S.C2HF3O2/c11-9-3-1-2-4-10(9)15(13,14)8-5-6-12-7-8;3-2(4,5)1(6)7/h1-4,8,12H,5-7H2;(H,6,7)/t8-;/m0./s1
InChIKeyMBUWKNLKSUIHHR-QRPNPIFTSA-N
MW359.75 g/mol
LogP2.11
Rot. Bonds2

About (3S)-3-(2-chlorophenyl)sulfonylpyrrolidine;2,2,2-trifluoroacetic acid

(3S)-3-(2-chlorophenyl)sulfonylpyrrolidine;2,2,2-trifluoroacetic acid (PubChem CID 86664756) has the molecular formula C12H13ClF3NO4S and a molecular weight of 359.75 g/mol. Its IUPAC name is (3S)-3-(2-chlorophenyl)sulfonylpyrrolidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-3-(2-chlorophenyl)sulfonylpyrrolidine;2,2,2-trifluoroacetic acid
PubChem CID86664756
Molecular FormulaC12H13ClF3NO4S
Molecular Weight359.75 g/mol
Exact Mass359.02
IUPAC Name(3S)-3-(2-chlorophenyl)sulfonylpyrrolidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1ccccc1Cl)[C@H]1CCNC1
InChIInChI=1S/C10H12ClNO2S.C2HF3O2/c11-9-3-1-2-4-10(9)15(13,14)8-5-6-12-7-8;3-2(4,5)1(6)7/h1-4,8,12H,5-7H2;(H,6,7)/t8-;/m0./s1
InChIKeyMBUWKNLKSUIHHR-QRPNPIFTSA-N
XLogP2.11
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.75
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-chlorophenyl)sulfonylpyrrolidine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-3-(2-chlorophenyl)sulfonylpyrrolidine;2,2,2-trifluoroacetic acid (CID 86664756) is (3S)-3-(2-chlorophenyl)sulfonylpyrrolidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-3-(2-chlorophenyl)sulfonylpyrrolidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-3-(2-chlorophenyl)sulfonylpyrrolidine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(c1ccccc1Cl)[C@H]1CCNC1.
What is the InChIKey of (3S)-3-(2-chlorophenyl)sulfonylpyrrolidine;2,2,2-trifluoroacetic acid?
The InChIKey is MBUWKNLKSUIHHR-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H12ClNO2S.C2HF3O2/c11-9-3-1-2-4-10(9)15(13,14)8-5-6-12-7-8;3-2(4,5)1(6)7/h1-4,8,12H,5-7H2;(H,6,7)/t8-;/m0./s1.
What are the key properties of (3S)-3-(2-chlorophenyl)sulfonylpyrrolidine;2,2,2-trifluoroacetic acid?
(3S)-3-(2-chlorophenyl)sulfonylpyrrolidine;2,2,2-trifluoroacetic acid has a molecular weight of 359.75 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-chlorophenyl)sulfonylpyrrolidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86664756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).