2-prop-1-ynyl-6-(trifluoromethylsulfonyloxy)hexane-1-sulfonic acid

C10H15F3O6S2 — CID 89235765

IUPAC2-prop-1-ynyl-6-(trifluoromethylsulfonyloxy)hexane-1-sulfonic acid
SMILESCC#CC(CCCCOS(=O)(=O)C(F)(F)F)CS(=O)(=O)O
InChIInChI=1S/C10H15F3O6S2/c1-2-5-9(8-20(14,15)16)6-3-4-7-19-21(17,18)10(11,12)13/h9H,3-4,6-8H2,1H3,(H,14,15,16)
InChIKeyQUUOWVPSBBCHIA-UHFFFAOYSA-N
MW352.35 g/mol
LogP1.55
Rot. Bonds8

About 2-prop-1-ynyl-6-(trifluoromethylsulfonyloxy)hexane-1-sulfonic acid

2-prop-1-ynyl-6-(trifluoromethylsulfonyloxy)hexane-1-sulfonic acid (PubChem CID 89235765) has the molecular formula C10H15F3O6S2 and a molecular weight of 352.35 g/mol. Its IUPAC name is 2-prop-1-ynyl-6-(trifluoromethylsulfonyloxy)hexane-1-sulfonic acid.

Molecular Properties

Compound Name2-prop-1-ynyl-6-(trifluoromethylsulfonyloxy)hexane-1-sulfonic acid
PubChem CID89235765
Molecular FormulaC10H15F3O6S2
Molecular Weight352.35 g/mol
Exact Mass352.03
IUPAC Name2-prop-1-ynyl-6-(trifluoromethylsulfonyloxy)hexane-1-sulfonic acid
SMILESCC#CC(CCCCOS(=O)(=O)C(F)(F)F)CS(=O)(=O)O
InChIInChI=1S/C10H15F3O6S2/c1-2-5-9(8-20(14,15)16)6-3-4-7-19-21(17,18)10(11,12)13/h9H,3-4,6-8H2,1H3,(H,14,15,16)
InChIKeyQUUOWVPSBBCHIA-UHFFFAOYSA-N
XLogP1.55
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.55
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-methylsulfonyloxy-2-prop-1-ynylhexane-1-sulfonic acid
CID 89235406
2-(3-ethylsulfonyloxypropyl)pent-3-yne-1-sulfonic acid
CID 89235468
6-diethoxyphosphoryloxy-2-prop-1-ynylhexane-1-sulfonic acid
CID 89235325
2-(2-oxopropyl)pent-3-yne-1-sulfonic acid
CID 89235493
4-propan-2-yloxybutyl trifluoromethanesulfonate
CID 139845412
5-bromopentyl trifluoromethanesulfonate
CID 24975322
4-(2-methoxyethoxy)butyl trifluoromethanesulfonate
CID 139845363
3-aminopropyl trifluoromethanesulfonate
CID 129180621
3-methylsulfanylpropyl trifluoromethanesulfonate
CID 131111919
3-(trifluoromethoxy)propyl trifluoromethanesulfonate
CID 75406356
hexyl trifluoromethanesulfonate;pyridine
CID 87250212
[2-decoxy-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 19891154

Frequently Asked Questions

What is the IUPAC name of 2-prop-1-ynyl-6-(trifluoromethylsulfonyloxy)hexane-1-sulfonic acid?
The IUPAC name of 2-prop-1-ynyl-6-(trifluoromethylsulfonyloxy)hexane-1-sulfonic acid (CID 89235765) is 2-prop-1-ynyl-6-(trifluoromethylsulfonyloxy)hexane-1-sulfonic acid.
What is the SMILES notation for 2-prop-1-ynyl-6-(trifluoromethylsulfonyloxy)hexane-1-sulfonic acid?
The canonical SMILES for 2-prop-1-ynyl-6-(trifluoromethylsulfonyloxy)hexane-1-sulfonic acid is CC#CC(CCCCOS(=O)(=O)C(F)(F)F)CS(=O)(=O)O.
What is the InChIKey of 2-prop-1-ynyl-6-(trifluoromethylsulfonyloxy)hexane-1-sulfonic acid?
The InChIKey is QUUOWVPSBBCHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O6S2/c1-2-5-9(8-20(14,15)16)6-3-4-7-19-21(17,18)10(11,12)13/h9H,3-4,6-8H2,1H3,(H,14,15,16).
What are the key properties of 2-prop-1-ynyl-6-(trifluoromethylsulfonyloxy)hexane-1-sulfonic acid?
2-prop-1-ynyl-6-(trifluoromethylsulfonyloxy)hexane-1-sulfonic acid has a molecular weight of 352.35 g/mol, XLogP of 1.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-1-ynyl-6-(trifluoromethylsulfonyloxy)hexane-1-sulfonic acid is sourced from PubChem (CID 89235765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).