3-[3-(trifluoromethylsulfonyloxy)phenyl]propylcarbamic acid

C11H12F3NO5S — CID 91117136

IUPAC3-[3-(trifluoromethylsulfonyloxy)phenyl]propylcarbamic acid
SMILESO=C(O)NCCCc1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C11H12F3NO5S/c12-11(13,14)21(18,19)20-9-5-1-3-8(7-9)4-2-6-15-10(16)17/h1,3,5,7,15H,2,4,6H2,(H,16,17)
InChIKeyMMUIPRMJKOLRSW-UHFFFAOYSA-N
MW327.28 g/mol
LogP2.12
Rot. Bonds6

About 3-[3-(trifluoromethylsulfonyloxy)phenyl]propylcarbamic acid

3-[3-(trifluoromethylsulfonyloxy)phenyl]propylcarbamic acid (PubChem CID 91117136) has the molecular formula C11H12F3NO5S and a molecular weight of 327.28 g/mol. Its IUPAC name is 3-[3-(trifluoromethylsulfonyloxy)phenyl]propylcarbamic acid.

Molecular Properties

Compound Name3-[3-(trifluoromethylsulfonyloxy)phenyl]propylcarbamic acid
PubChem CID91117136
Molecular FormulaC11H12F3NO5S
Molecular Weight327.28 g/mol
Exact Mass327.04
IUPAC Name3-[3-(trifluoromethylsulfonyloxy)phenyl]propylcarbamic acid
SMILESO=C(O)NCCCc1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C11H12F3NO5S/c12-11(13,14)21(18,19)20-9-5-1-3-8(7-9)4-2-6-15-10(16)17/h1,3,5,7,15H,2,4,6H2,(H,16,17)
InChIKeyMMUIPRMJKOLRSW-UHFFFAOYSA-N
XLogP2.12
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[3-(4-aminobutyl)phenyl] trifluoromethanesulfonate
CID 89209477
N-[3-(3-phenoxyphenyl)propyl]propanamide
CID 58062216
3-(3-methoxyphenyl)-N-(3-phenylpropyl)propanamide
CID 127121905
8-phenyloctylcarbamic acid
CID 90271205
3-[3-(2-methoxy-2-phenylethyl)phenyl]propylcarbamic acid
CID 123547114
3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]propylcarbamic acid
CID 67224557
N-[3-(3-methoxyphenyl)propyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 132662384
[3-[3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate
CID 59211828
N-[3-(3-methoxyphenyl)propyl]-2-(3-methylphenoxy)acetamide
CID 95172598
3-(3-methylsulfonyloxyphenyl)propanoic acid
CID 51072050
2-(4-methoxyphenoxy)-N-[3-(3-methoxyphenyl)propyl]acetamide
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(3-tert-butylphenyl) trifluoromethanesulfonate
CID 22261847

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethylsulfonyloxy)phenyl]propylcarbamic acid?
The IUPAC name of 3-[3-(trifluoromethylsulfonyloxy)phenyl]propylcarbamic acid (CID 91117136) is 3-[3-(trifluoromethylsulfonyloxy)phenyl]propylcarbamic acid.
What is the SMILES notation for 3-[3-(trifluoromethylsulfonyloxy)phenyl]propylcarbamic acid?
The canonical SMILES for 3-[3-(trifluoromethylsulfonyloxy)phenyl]propylcarbamic acid is O=C(O)NCCCc1cccc(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 3-[3-(trifluoromethylsulfonyloxy)phenyl]propylcarbamic acid?
The InChIKey is MMUIPRMJKOLRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO5S/c12-11(13,14)21(18,19)20-9-5-1-3-8(7-9)4-2-6-15-10(16)17/h1,3,5,7,15H,2,4,6H2,(H,16,17).
What are the key properties of 3-[3-(trifluoromethylsulfonyloxy)phenyl]propylcarbamic acid?
3-[3-(trifluoromethylsulfonyloxy)phenyl]propylcarbamic acid has a molecular weight of 327.28 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethylsulfonyloxy)phenyl]propylcarbamic acid is sourced from PubChem (CID 91117136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).