3-methylsulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide

C7H12F3NO4S — CID 103726141

IUPAC3-methylsulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide
SMILESCS(=O)(=O)CCC(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C7H12F3NO4S/c1-16(14,15)3-2-6(13)11-4-5(12)7(8,9)10/h5,12H,2-4H2,1H3,(H,11,13)
InChIKeySFQWNTFDSUKGCV-UHFFFAOYSA-N
MW263.24 g/mol
LogP-0.54
Rot. Bonds5

About 3-methylsulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide

3-methylsulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide (PubChem CID 103726141) has the molecular formula C7H12F3NO4S and a molecular weight of 263.24 g/mol. Its IUPAC name is 3-methylsulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide.

Molecular Properties

Compound Name3-methylsulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide
PubChem CID103726141
Molecular FormulaC7H12F3NO4S
Molecular Weight263.24 g/mol
Exact Mass263.04
IUPAC Name3-methylsulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide
SMILESCS(=O)(=O)CCC(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C7H12F3NO4S/c1-16(14,15)3-2-6(13)11-4-5(12)7(8,9)10/h5,12H,2-4H2,1H3,(H,11,13)
InChIKeySFQWNTFDSUKGCV-UHFFFAOYSA-N
XLogP-0.54
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide?
The IUPAC name of 3-methylsulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide (CID 103726141) is 3-methylsulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide.
What is the SMILES notation for 3-methylsulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide?
The canonical SMILES for 3-methylsulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide is CS(=O)(=O)CCC(=O)NCC(O)C(F)(F)F.
What is the InChIKey of 3-methylsulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide?
The InChIKey is SFQWNTFDSUKGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO4S/c1-16(14,15)3-2-6(13)11-4-5(12)7(8,9)10/h5,12H,2-4H2,1H3,(H,11,13).
What are the key properties of 3-methylsulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide?
3-methylsulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide has a molecular weight of 263.24 g/mol, XLogP of -0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide is sourced from PubChem (CID 103726141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).