methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

C12H14ClNO4S — CID 2985759

IUPACmethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C12H14ClNO4S/c1-18-12(15)9-4-5-10(13)11(8-9)19(16,17)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3
InChIKeyVSGLSKIGAQTOIL-UHFFFAOYSA-N
MW303.77 g/mol
LogP1.91
Rot. Bonds3

About methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2985759) has the molecular formula C12H14ClNO4S and a molecular weight of 303.77 g/mol. Its IUPAC name is methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2985759
Molecular FormulaC12H14ClNO4S
Molecular Weight303.77 g/mol
Exact Mass303.03
IUPAC Namemethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C12H14ClNO4S/c1-18-12(15)9-4-5-10(13)11(8-9)19(16,17)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3
InChIKeyVSGLSKIGAQTOIL-UHFFFAOYSA-N
XLogP1.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (CID 2985759) is methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is VSGLSKIGAQTOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4S/c1-18-12(15)9-4-5-10(13)11(8-9)19(16,17)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 303.77 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2985759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).