methyl 1-(benzenesulfonyl)-4,4-difluoropyrrolidine-2-carboxylate

C12H13F2NO4S — CID 18770177

IUPACmethyl 1-(benzenesulfonyl)-4,4-difluoropyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(F)(F)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H13F2NO4S/c1-19-11(16)10-7-12(13,14)8-15(10)20(17,18)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyWVKDOPSYDFOXRB-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.26
Rot. Bonds3

About methyl 1-(benzenesulfonyl)-4,4-difluoropyrrolidine-2-carboxylate

methyl 1-(benzenesulfonyl)-4,4-difluoropyrrolidine-2-carboxylate (PubChem CID 18770177) has the molecular formula C12H13F2NO4S and a molecular weight of 305.30 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-4,4-difluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-4,4-difluoropyrrolidine-2-carboxylate
PubChem CID18770177
Molecular FormulaC12H13F2NO4S
Molecular Weight305.30 g/mol
Exact Mass305.05
IUPAC Namemethyl 1-(benzenesulfonyl)-4,4-difluoropyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(F)(F)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H13F2NO4S/c1-19-11(16)10-7-12(13,14)8-15(10)20(17,18)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyWVKDOPSYDFOXRB-UHFFFAOYSA-N
XLogP1.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-4,4-difluoropyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-4,4-difluoropyrrolidine-2-carboxylate (CID 18770177) is methyl 1-(benzenesulfonyl)-4,4-difluoropyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-4,4-difluoropyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-4,4-difluoropyrrolidine-2-carboxylate is COC(=O)C1CC(F)(F)CN1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-4,4-difluoropyrrolidine-2-carboxylate?
The InChIKey is WVKDOPSYDFOXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO4S/c1-19-11(16)10-7-12(13,14)8-15(10)20(17,18)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3.
What are the key properties of methyl 1-(benzenesulfonyl)-4,4-difluoropyrrolidine-2-carboxylate?
methyl 1-(benzenesulfonyl)-4,4-difluoropyrrolidine-2-carboxylate has a molecular weight of 305.30 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-4,4-difluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 18770177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).