4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylic acid

C9H14F3NO5S — CID 83067729

IUPAC4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(S(=O)(=O)CCCC(F)(F)F)CCO1
InChIInChI=1S/C9H14F3NO5S/c10-9(11,12)2-1-5-19(16,17)13-3-4-18-7(6-13)8(14)15/h7H,1-6H2,(H,14,15)
InChIKeyUIZQKYUIBNOYMF-UHFFFAOYSA-N
MW305.27 g/mol
LogP0.44
Rot. Bonds5

About 4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylic acid

4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylic acid (PubChem CID 83067729) has the molecular formula C9H14F3NO5S and a molecular weight of 305.27 g/mol. Its IUPAC name is 4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylic acid
PubChem CID83067729
Molecular FormulaC9H14F3NO5S
Molecular Weight305.27 g/mol
Exact Mass305.05
IUPAC Name4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(S(=O)(=O)CCCC(F)(F)F)CCO1
InChIInChI=1S/C9H14F3NO5S/c10-9(11,12)2-1-5-19(16,17)13-3-4-18-7(6-13)8(14)15/h7H,1-6H2,(H,14,15)
InChIKeyUIZQKYUIBNOYMF-UHFFFAOYSA-N
XLogP0.44
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylic acid?
The IUPAC name of 4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylic acid (CID 83067729) is 4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylic acid.
What is the SMILES notation for 4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylic acid?
The canonical SMILES for 4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylic acid is O=C(O)C1CN(S(=O)(=O)CCCC(F)(F)F)CCO1.
What is the InChIKey of 4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylic acid?
The InChIKey is UIZQKYUIBNOYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO5S/c10-9(11,12)2-1-5-19(16,17)13-3-4-18-7(6-13)8(14)15/h7H,1-6H2,(H,14,15).
What are the key properties of 4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylic acid?
4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylic acid has a molecular weight of 305.27 g/mol, XLogP of 0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylic acid is sourced from PubChem (CID 83067729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).