4-propan-2-yloxybutyl trifluoromethanesulfonate

C8H15F3O4S — CID 139845412

IUPAC4-propan-2-yloxybutyl trifluoromethanesulfonate
SMILESCC(C)OCCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H15F3O4S/c1-7(2)14-5-3-4-6-15-16(12,13)8(9,10)11/h7H,3-6H2,1-2H3
InChIKeyQCAAKPBCYACLGH-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.06
Rot. Bonds7

About 4-propan-2-yloxybutyl trifluoromethanesulfonate

4-propan-2-yloxybutyl trifluoromethanesulfonate (PubChem CID 139845412) has the molecular formula C8H15F3O4S and a molecular weight of 264.26 g/mol. Its IUPAC name is 4-propan-2-yloxybutyl trifluoromethanesulfonate.

Molecular Properties

Compound Name4-propan-2-yloxybutyl trifluoromethanesulfonate
PubChem CID139845412
Molecular FormulaC8H15F3O4S
Molecular Weight264.26 g/mol
Exact Mass264.06
IUPAC Name4-propan-2-yloxybutyl trifluoromethanesulfonate
SMILESCC(C)OCCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H15F3O4S/c1-7(2)14-5-3-4-6-15-16(12,13)8(9,10)11/h7H,3-6H2,1-2H3
InChIKeyQCAAKPBCYACLGH-UHFFFAOYSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.06
H-Bond Donors ≤ 50
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

bis(3-propan-2-yloxypropyl) sulfate
CID 139845252
5-bromopentyl trifluoromethanesulfonate
CID 24975322
4-(2-methoxyethoxy)butyl trifluoromethanesulfonate
CID 139845363
3-aminopropyl trifluoromethanesulfonate
CID 129180621
3-methylsulfanylpropyl trifluoromethanesulfonate
CID 131111919
[2-decoxy-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 19891154
3-(trifluoromethoxy)propyl trifluoromethanesulfonate
CID 75406356
2-methylpropyl trifluoromethanesulfonate
CID 639197
1,6-di(propan-2-yloxy)hexane
CID 10899702
4-propan-2-yloxybutyl benzenesulfonate
CID 139894253
[(2R)-2,3-didodecoxypropyl] trifluoromethanesulfonate
CID 86678303
4-(1,1,2,2-tetrafluoroethylsulfonyloxy)butyl 1,1,2,2-tetrafluoroethanesulfonate
CID 87128388

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yloxybutyl trifluoromethanesulfonate?
The IUPAC name of 4-propan-2-yloxybutyl trifluoromethanesulfonate (CID 139845412) is 4-propan-2-yloxybutyl trifluoromethanesulfonate.
What is the SMILES notation for 4-propan-2-yloxybutyl trifluoromethanesulfonate?
The canonical SMILES for 4-propan-2-yloxybutyl trifluoromethanesulfonate is CC(C)OCCCCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-propan-2-yloxybutyl trifluoromethanesulfonate?
The InChIKey is QCAAKPBCYACLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3O4S/c1-7(2)14-5-3-4-6-15-16(12,13)8(9,10)11/h7H,3-6H2,1-2H3.
What are the key properties of 4-propan-2-yloxybutyl trifluoromethanesulfonate?
4-propan-2-yloxybutyl trifluoromethanesulfonate has a molecular weight of 264.26 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yloxybutyl trifluoromethanesulfonate is sourced from PubChem (CID 139845412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).