1-(1,4-dithian-1-ium-1-yl)heptan-2-one;trifluoromethanesulfonate

C12H21F3O4S3 — CID 18547731

IUPAC1-(1,4-dithian-1-ium-1-yl)heptan-2-one;trifluoromethanesulfonate
SMILESCCCCCC(=O)C[S+]1CCSCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H21OS2.CHF3O3S/c1-2-3-4-5-11(12)10-14-8-6-13-7-9-14;2-1(3,4)8(5,6)7/h2-10H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyURFKLVWXTLWSBV-UHFFFAOYSA-M
MW382.49 g/mol
LogP2.55
Rot. Bonds6

About 1-(1,4-dithian-1-ium-1-yl)heptan-2-one;trifluoromethanesulfonate

1-(1,4-dithian-1-ium-1-yl)heptan-2-one;trifluoromethanesulfonate (PubChem CID 18547731) has the molecular formula C12H21F3O4S3 and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-(1,4-dithian-1-ium-1-yl)heptan-2-one;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(1,4-dithian-1-ium-1-yl)heptan-2-one;trifluoromethanesulfonate
PubChem CID18547731
Molecular FormulaC12H21F3O4S3
Molecular Weight382.49 g/mol
Exact Mass382.06
IUPAC Name1-(1,4-dithian-1-ium-1-yl)heptan-2-one;trifluoromethanesulfonate
SMILESCCCCCC(=O)C[S+]1CCSCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H21OS2.CHF3O3S/c1-2-3-4-5-11(12)10-14-8-6-13-7-9-14;2-1(3,4)8(5,6)7/h2-10H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyURFKLVWXTLWSBV-UHFFFAOYSA-M
XLogP2.55
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-1-ium-1-yl)heptan-2-one;trifluoromethanesulfonate?
The IUPAC name of 1-(1,4-dithian-1-ium-1-yl)heptan-2-one;trifluoromethanesulfonate (CID 18547731) is 1-(1,4-dithian-1-ium-1-yl)heptan-2-one;trifluoromethanesulfonate.
What is the SMILES notation for 1-(1,4-dithian-1-ium-1-yl)heptan-2-one;trifluoromethanesulfonate?
The canonical SMILES for 1-(1,4-dithian-1-ium-1-yl)heptan-2-one;trifluoromethanesulfonate is CCCCCC(=O)C[S+]1CCSCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-(1,4-dithian-1-ium-1-yl)heptan-2-one;trifluoromethanesulfonate?
The InChIKey is URFKLVWXTLWSBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H21OS2.CHF3O3S/c1-2-3-4-5-11(12)10-14-8-6-13-7-9-14;2-1(3,4)8(5,6)7/h2-10H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-(1,4-dithian-1-ium-1-yl)heptan-2-one;trifluoromethanesulfonate?
1-(1,4-dithian-1-ium-1-yl)heptan-2-one;trifluoromethanesulfonate has a molecular weight of 382.49 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-1-ium-1-yl)heptan-2-one;trifluoromethanesulfonate is sourced from PubChem (CID 18547731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).