4-methoxy-3-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]benzenesulfonyl chloride

C13H13ClF3NO4S — CID 86665720

IUPAC4-methoxy-3-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]benzenesulfonyl chloride
SMILESCOc1ccc(S(=O)(=O)Cl)cc1C1CCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C13H13ClF3NO4S/c1-22-11-3-2-9(23(14,20)21)6-10(11)8-4-5-18(7-8)12(19)13(15,16)17/h2-3,6,8H,4-5,7H2,1H3
InChIKeyBYBNTLXBUSTUHJ-UHFFFAOYSA-N
MW371.76 g/mol
LogP2.50
Rot. Bonds3

About 4-methoxy-3-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]benzenesulfonyl chloride

4-methoxy-3-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]benzenesulfonyl chloride (PubChem CID 86665720) has the molecular formula C13H13ClF3NO4S and a molecular weight of 371.76 g/mol. Its IUPAC name is 4-methoxy-3-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-methoxy-3-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]benzenesulfonyl chloride
PubChem CID86665720
Molecular FormulaC13H13ClF3NO4S
Molecular Weight371.76 g/mol
Exact Mass371.02
IUPAC Name4-methoxy-3-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]benzenesulfonyl chloride
SMILESCOc1ccc(S(=O)(=O)Cl)cc1C1CCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C13H13ClF3NO4S/c1-22-11-3-2-9(23(14,20)21)6-10(11)8-4-5-18(7-8)12(19)13(15,16)17/h2-3,6,8H,4-5,7H2,1H3
InChIKeyBYBNTLXBUSTUHJ-UHFFFAOYSA-N
XLogP2.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.76
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]benzenesulfonyl chloride?
The IUPAC name of 4-methoxy-3-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]benzenesulfonyl chloride (CID 86665720) is 4-methoxy-3-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]benzenesulfonyl chloride.
What is the SMILES notation for 4-methoxy-3-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]benzenesulfonyl chloride?
The canonical SMILES for 4-methoxy-3-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]benzenesulfonyl chloride is COc1ccc(S(=O)(=O)Cl)cc1C1CCN(C(=O)C(F)(F)F)C1.
What is the InChIKey of 4-methoxy-3-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]benzenesulfonyl chloride?
The InChIKey is BYBNTLXBUSTUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO4S/c1-22-11-3-2-9(23(14,20)21)6-10(11)8-4-5-18(7-8)12(19)13(15,16)17/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of 4-methoxy-3-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]benzenesulfonyl chloride?
4-methoxy-3-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]benzenesulfonyl chloride has a molecular weight of 371.76 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]benzenesulfonyl chloride is sourced from PubChem (CID 86665720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).