2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]acetic acid

C13H14Cl3NO5S — CID 59746442

IUPAC2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]acetic acid
SMILESO=C(O)COCC1CCCN1S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl3NO5S/c14-8-4-10(15)13(11(16)5-8)23(20,21)17-3-1-2-9(17)6-22-7-12(18)19/h4-5,9H,1-3,6-7H2,(H,18,19)
InChIKeyXGEPTDOFMBIIPL-UHFFFAOYSA-N
MW402.68 g/mol
LogP2.90
Rot. Bonds6

About 2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]acetic acid

2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]acetic acid (PubChem CID 59746442) has the molecular formula C13H14Cl3NO5S and a molecular weight of 402.68 g/mol. Its IUPAC name is 2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]acetic acid
PubChem CID59746442
Molecular FormulaC13H14Cl3NO5S
Molecular Weight402.68 g/mol
Exact Mass400.97
IUPAC Name2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]acetic acid
SMILESO=C(O)COCC1CCCN1S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl3NO5S/c14-8-4-10(15)13(11(16)5-8)23(20,21)17-3-1-2-9(17)6-22-7-12(18)19/h4-5,9H,1-3,6-7H2,(H,18,19)
InChIKeyXGEPTDOFMBIIPL-UHFFFAOYSA-N
XLogP2.90
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.68
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]acetic acid?
The IUPAC name of 2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]acetic acid (CID 59746442) is 2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]acetic acid is O=C(O)COCC1CCCN1S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]acetic acid?
The InChIKey is XGEPTDOFMBIIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl3NO5S/c14-8-4-10(15)13(11(16)5-8)23(20,21)17-3-1-2-9(17)6-22-7-12(18)19/h4-5,9H,1-3,6-7H2,(H,18,19).
What are the key properties of 2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]acetic acid?
2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]acetic acid has a molecular weight of 402.68 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]acetic acid is sourced from PubChem (CID 59746442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).