3-[4-(3-fluorophenyl)sulfonylcyclohexa-1,4-dien-1-yl]pyrrolidine

C16H18FNO2S — CID 91411877

IUPAC3-[4-(3-fluorophenyl)sulfonylcyclohexa-1,4-dien-1-yl]pyrrolidine
SMILESO=S(=O)(C1=CCC(C2CCNC2)=CC1)c1cccc(F)c1
InChIInChI=1S/C16H18FNO2S/c17-14-2-1-3-16(10-14)21(19,20)15-6-4-12(5-7-15)13-8-9-18-11-13/h1-4,7,10,13,18H,5-6,8-9,11H2
InChIKeyKRBHFJNSBNOWBN-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.81
Rot. Bonds3

About 3-[4-(3-fluorophenyl)sulfonylcyclohexa-1,4-dien-1-yl]pyrrolidine

3-[4-(3-fluorophenyl)sulfonylcyclohexa-1,4-dien-1-yl]pyrrolidine (PubChem CID 91411877) has the molecular formula C16H18FNO2S and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-[4-(3-fluorophenyl)sulfonylcyclohexa-1,4-dien-1-yl]pyrrolidine.

Molecular Properties

Compound Name3-[4-(3-fluorophenyl)sulfonylcyclohexa-1,4-dien-1-yl]pyrrolidine
PubChem CID91411877
Molecular FormulaC16H18FNO2S
Molecular Weight307.39 g/mol
Exact Mass307.10
IUPAC Name3-[4-(3-fluorophenyl)sulfonylcyclohexa-1,4-dien-1-yl]pyrrolidine
SMILESO=S(=O)(C1=CCC(C2CCNC2)=CC1)c1cccc(F)c1
InChIInChI=1S/C16H18FNO2S/c17-14-2-1-3-16(10-14)21(19,20)15-6-4-12(5-7-15)13-8-9-18-11-13/h1-4,7,10,13,18H,5-6,8-9,11H2
InChIKeyKRBHFJNSBNOWBN-UHFFFAOYSA-N
XLogP2.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluorophenyl)sulfonylcyclohexa-1,4-dien-1-yl]pyrrolidine?
The IUPAC name of 3-[4-(3-fluorophenyl)sulfonylcyclohexa-1,4-dien-1-yl]pyrrolidine (CID 91411877) is 3-[4-(3-fluorophenyl)sulfonylcyclohexa-1,4-dien-1-yl]pyrrolidine.
What is the SMILES notation for 3-[4-(3-fluorophenyl)sulfonylcyclohexa-1,4-dien-1-yl]pyrrolidine?
The canonical SMILES for 3-[4-(3-fluorophenyl)sulfonylcyclohexa-1,4-dien-1-yl]pyrrolidine is O=S(=O)(C1=CCC(C2CCNC2)=CC1)c1cccc(F)c1.
What is the InChIKey of 3-[4-(3-fluorophenyl)sulfonylcyclohexa-1,4-dien-1-yl]pyrrolidine?
The InChIKey is KRBHFJNSBNOWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2S/c17-14-2-1-3-16(10-14)21(19,20)15-6-4-12(5-7-15)13-8-9-18-11-13/h1-4,7,10,13,18H,5-6,8-9,11H2.
What are the key properties of 3-[4-(3-fluorophenyl)sulfonylcyclohexa-1,4-dien-1-yl]pyrrolidine?
3-[4-(3-fluorophenyl)sulfonylcyclohexa-1,4-dien-1-yl]pyrrolidine has a molecular weight of 307.39 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluorophenyl)sulfonylcyclohexa-1,4-dien-1-yl]pyrrolidine is sourced from PubChem (CID 91411877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).