2-[3-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]acetic acid

C13H13F3O5S — CID 18770876

IUPAC2-[3-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]acetic acid
SMILESO=C(O)Cc1cc(OS(=O)(=O)C(F)(F)F)cc2c1CCCC2
InChIInChI=1S/C13H13F3O5S/c14-13(15,16)22(19,20)21-10-5-8-3-1-2-4-11(8)9(6-10)7-12(17)18/h5-6H,1-4,7H2,(H,17,18)
InChIKeyFXEPCZDVANMTLM-UHFFFAOYSA-N
MW338.30 g/mol
LogP2.42
Rot. Bonds4

About 2-[3-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]acetic acid

2-[3-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]acetic acid (PubChem CID 18770876) has the molecular formula C13H13F3O5S and a molecular weight of 338.30 g/mol. Its IUPAC name is 2-[3-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]acetic acid
PubChem CID18770876
Molecular FormulaC13H13F3O5S
Molecular Weight338.30 g/mol
Exact Mass338.04
IUPAC Name2-[3-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]acetic acid
SMILESO=C(O)Cc1cc(OS(=O)(=O)C(F)(F)F)cc2c1CCCC2
InChIInChI=1S/C13H13F3O5S/c14-13(15,16)22(19,20)21-10-5-8-3-1-2-4-11(8)9(6-10)7-12(17)18/h5-6H,1-4,7H2,(H,17,18)
InChIKeyFXEPCZDVANMTLM-UHFFFAOYSA-N
XLogP2.42
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetic acid
CID 18770874
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
[1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 162403251
(5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate
CID 11098384
(4-chloro-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate
CID 59606733
(4-methyl-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate
CID 143804560
[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 87426255
(4-chloro-3,5-dimethylphenyl) trifluoromethanesulfonate
CID 135085815
2-(2,3-dihydro-1H-inden-4-yl)acetic acid
CID 15212214
[3,5-bis(1-methylcyclopropyl)phenyl] trifluoromethanesulfonate
CID 543872
[(5E)-2-methoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl] trifluoromethanesulfonate
CID 155222030
3-ethyl-5-methyl-4-(trifluoromethylsulfonyloxy)benzoic acid
CID 86639880

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]acetic acid?
The IUPAC name of 2-[3-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]acetic acid (CID 18770876) is 2-[3-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]acetic acid?
The canonical SMILES for 2-[3-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]acetic acid is O=C(O)Cc1cc(OS(=O)(=O)C(F)(F)F)cc2c1CCCC2.
What is the InChIKey of 2-[3-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]acetic acid?
The InChIKey is FXEPCZDVANMTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O5S/c14-13(15,16)22(19,20)21-10-5-8-3-1-2-4-11(8)9(6-10)7-12(17)18/h5-6H,1-4,7H2,(H,17,18).
What are the key properties of 2-[3-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]acetic acid?
2-[3-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]acetic acid has a molecular weight of 338.30 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]acetic acid is sourced from PubChem (CID 18770876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).