2-[4-(4,4,4-trifluorobutylsulfonyl)morpholin-2-yl]acetic acid

C10H16F3NO5S — CID 83067807

IUPAC2-[4-(4,4,4-trifluorobutylsulfonyl)morpholin-2-yl]acetic acid
SMILESO=C(O)CC1CN(S(=O)(=O)CCCC(F)(F)F)CCO1
InChIInChI=1S/C10H16F3NO5S/c11-10(12,13)2-1-5-20(17,18)14-3-4-19-8(7-14)6-9(15)16/h8H,1-7H2,(H,15,16)
InChIKeyKRKLUMMYESXLCR-UHFFFAOYSA-N
MW319.30 g/mol
LogP0.83
Rot. Bonds6

About 2-[4-(4,4,4-trifluorobutylsulfonyl)morpholin-2-yl]acetic acid

2-[4-(4,4,4-trifluorobutylsulfonyl)morpholin-2-yl]acetic acid (PubChem CID 83067807) has the molecular formula C10H16F3NO5S and a molecular weight of 319.30 g/mol. Its IUPAC name is 2-[4-(4,4,4-trifluorobutylsulfonyl)morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4,4,4-trifluorobutylsulfonyl)morpholin-2-yl]acetic acid
PubChem CID83067807
Molecular FormulaC10H16F3NO5S
Molecular Weight319.30 g/mol
Exact Mass319.07
IUPAC Name2-[4-(4,4,4-trifluorobutylsulfonyl)morpholin-2-yl]acetic acid
SMILESO=C(O)CC1CN(S(=O)(=O)CCCC(F)(F)F)CCO1
InChIInChI=1S/C10H16F3NO5S/c11-10(12,13)2-1-5-20(17,18)14-3-4-19-8(7-14)6-9(15)16/h8H,1-7H2,(H,15,16)
InChIKeyKRKLUMMYESXLCR-UHFFFAOYSA-N
XLogP0.83
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylic acid
CID 83067729
methyl 4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylate
CID 83058661
2-[4-(dimethylsulfamoyl)morpholin-2-yl]acetic acid
CID 66435370
(3S)-1-(4,4,4-trifluorobutylsulfonyl)piperidin-3-ol
CID 107225039
1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carbaldehyde
CID 83058258
1-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-3-yl]ethanone
CID 83057913
[1-(4,4,4-trifluorobutylsulfonyl)piperidin-3-yl]methanol
CID 83059984
2-[4-(1-ethylsulfonylpiperidine-3-carbonyl)morpholin-2-yl]acetic acid
CID 119248008
2-[4-(3,4-difluorophenyl)sulfonylmorpholin-2-yl]acetic acid
CID 66433225
2-(bromomethyl)-4-butylsulfonylmorpholine
CID 81212170
2-[4-(3-methylsulfonylpropyl)morpholin-2-yl]acetic acid
CID 66434056
2-[4-(2,2-dimethylpropanoyl)morpholin-2-yl]acetic acid
CID 66420375

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4,4-trifluorobutylsulfonyl)morpholin-2-yl]acetic acid?
The IUPAC name of 2-[4-(4,4,4-trifluorobutylsulfonyl)morpholin-2-yl]acetic acid (CID 83067807) is 2-[4-(4,4,4-trifluorobutylsulfonyl)morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(4,4,4-trifluorobutylsulfonyl)morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[4-(4,4,4-trifluorobutylsulfonyl)morpholin-2-yl]acetic acid is O=C(O)CC1CN(S(=O)(=O)CCCC(F)(F)F)CCO1.
What is the InChIKey of 2-[4-(4,4,4-trifluorobutylsulfonyl)morpholin-2-yl]acetic acid?
The InChIKey is KRKLUMMYESXLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO5S/c11-10(12,13)2-1-5-20(17,18)14-3-4-19-8(7-14)6-9(15)16/h8H,1-7H2,(H,15,16).
What are the key properties of 2-[4-(4,4,4-trifluorobutylsulfonyl)morpholin-2-yl]acetic acid?
2-[4-(4,4,4-trifluorobutylsulfonyl)morpholin-2-yl]acetic acid has a molecular weight of 319.30 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4,4-trifluorobutylsulfonyl)morpholin-2-yl]acetic acid is sourced from PubChem (CID 83067807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).