methyl 3-pyrrolidin-1-ylsulfonylbenzoate

C12H15NO4S — CID 1216839

IUPACmethyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C12H15NO4S/c1-17-12(14)10-5-4-6-11(9-10)18(15,16)13-7-2-3-8-13/h4-6,9H,2-3,7-8H2,1H3
InChIKeyKKQRDIWDACTPSP-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.26
Rot. Bonds3

About methyl 3-pyrrolidin-1-ylsulfonylbenzoate

methyl 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 1216839) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is methyl 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID1216839
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Namemethyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C12H15NO4S/c1-17-12(14)10-5-4-6-11(9-10)18(15,16)13-7-2-3-8-13/h4-6,9H,2-3,7-8H2,1H3
InChIKeyKKQRDIWDACTPSP-UHFFFAOYSA-N
XLogP1.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
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 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of methyl 3-pyrrolidin-1-ylsulfonylbenzoate (CID 1216839) is methyl 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for methyl 3-pyrrolidin-1-ylsulfonylbenzoate is COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is KKQRDIWDACTPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-17-12(14)10-5-4-6-11(9-10)18(15,16)13-7-2-3-8-13/h4-6,9H,2-3,7-8H2,1H3.
What are the key properties of methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
methyl 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 269.32 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 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 1216839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).