(2-chloro-6-fluorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate

C18H17ClFNO4S — CID 2715349

IUPAC(2-chloro-6-fluorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1c(F)cccc1Cl)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H17ClFNO4S/c19-16-7-4-8-17(20)15(16)12-25-18(22)13-5-3-6-14(11-13)26(23,24)21-9-1-2-10-21/h3-8,11H,1-2,9-10,12H2
InChIKeyCCJUYZBXKBQBRM-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.62
Rot. Bonds5

About (2-chloro-6-fluorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate

(2-chloro-6-fluorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2715349) has the molecular formula C18H17ClFNO4S and a molecular weight of 397.86 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2715349
Molecular FormulaC18H17ClFNO4S
Molecular Weight397.86 g/mol
Exact Mass397.06
IUPAC Name(2-chloro-6-fluorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1c(F)cccc1Cl)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H17ClFNO4S/c19-16-7-4-8-17(20)15(16)12-25-18(22)13-5-3-6-14(11-13)26(23,24)21-9-1-2-10-21/h3-8,11H,1-2,9-10,12H2
InChIKeyCCJUYZBXKBQBRM-UHFFFAOYSA-N
XLogP3.62
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate (CID 2715349) is (2-chloro-6-fluorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate is O=C(OCc1c(F)cccc1Cl)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is CCJUYZBXKBQBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO4S/c19-16-7-4-8-17(20)15(16)12-25-18(22)13-5-3-6-14(11-13)26(23,24)21-9-1-2-10-21/h3-8,11H,1-2,9-10,12H2.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
(2-chloro-6-fluorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 397.86 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2715349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).