3-[3-(trifluoromethyl)phenyl]sulfonylpropyl methanesulfonate

C11H13F3O5S2 — CID 162588700

IUPAC3-[3-(trifluoromethyl)phenyl]sulfonylpropyl methanesulfonate
SMILESCS(=O)(=O)OCCCS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H13F3O5S2/c1-20(15,16)19-6-3-7-21(17,18)10-5-2-4-9(8-10)11(12,13)14/h2,4-5,8H,3,6-7H2,1H3
InChIKeyXKMQLHHFOQPKQN-UHFFFAOYSA-N
MW346.35 g/mol
LogP1.85
Rot. Bonds6

About 3-[3-(trifluoromethyl)phenyl]sulfonylpropyl methanesulfonate

3-[3-(trifluoromethyl)phenyl]sulfonylpropyl methanesulfonate (PubChem CID 162588700) has the molecular formula C11H13F3O5S2 and a molecular weight of 346.35 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]sulfonylpropyl methanesulfonate.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]sulfonylpropyl methanesulfonate
PubChem CID162588700
Molecular FormulaC11H13F3O5S2
Molecular Weight346.35 g/mol
Exact Mass346.02
IUPAC Name3-[3-(trifluoromethyl)phenyl]sulfonylpropyl methanesulfonate
SMILESCS(=O)(=O)OCCCS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H13F3O5S2/c1-20(15,16)19-6-3-7-21(17,18)10-5-2-4-9(8-10)11(12,13)14/h2,4-5,8H,3,6-7H2,1H3
InChIKeyXKMQLHHFOQPKQN-UHFFFAOYSA-N
XLogP1.85
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(trifluoromethyl)phenyl]sulfonylhexan-3-one
CID 106807681
ethyl 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoate
CID 43174233
1-methoxy-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
CID 107508914
[4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl methanesulfonate
CID 86671332
1-[(4-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)benzene
CID 177392501
3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfonylbutan-2-amine
CID 64646267
N,N-diethyl-3-(trifluoromethyl)benzenesulfonamide
CID 5088839
3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81181014
1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-one
CID 64643363
3-[3-(trifluoromethyl)phenyl]prop-2-enyl methanesulfonate
CID 91411558
3-[3-(trifluoromethyl)phenyl]sulfonylpropane-1,2-diol
CID 71977096
2-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]oxirane
CID 115474691

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]sulfonylpropyl methanesulfonate?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]sulfonylpropyl methanesulfonate (CID 162588700) is 3-[3-(trifluoromethyl)phenyl]sulfonylpropyl methanesulfonate.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]sulfonylpropyl methanesulfonate?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]sulfonylpropyl methanesulfonate is CS(=O)(=O)OCCCS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]sulfonylpropyl methanesulfonate?
The InChIKey is XKMQLHHFOQPKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O5S2/c1-20(15,16)19-6-3-7-21(17,18)10-5-2-4-9(8-10)11(12,13)14/h2,4-5,8H,3,6-7H2,1H3.
What are the key properties of 3-[3-(trifluoromethyl)phenyl]sulfonylpropyl methanesulfonate?
3-[3-(trifluoromethyl)phenyl]sulfonylpropyl methanesulfonate has a molecular weight of 346.35 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]sulfonylpropyl methanesulfonate is sourced from PubChem (CID 162588700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).