1-(1,4-dithian-1-ium-1-yl)heptan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C15H21F9O4S3 — CID 18547779

IUPAC1-(1,4-dithian-1-ium-1-yl)heptan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCCC(=O)C[S+]1CCSCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H21OS2.C4HF9O3S/c1-2-3-4-5-11(12)10-14-8-6-13-7-9-14;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2-10H2,1H3;(H,14,15,16)/q+1;/p-1
InChIKeyUULAHALHLIMKQK-UHFFFAOYSA-M
MW532.51 g/mol
LogP4.46
Rot. Bonds9

About 1-(1,4-dithian-1-ium-1-yl)heptan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

1-(1,4-dithian-1-ium-1-yl)heptan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 18547779) has the molecular formula C15H21F9O4S3 and a molecular weight of 532.51 g/mol. Its IUPAC name is 1-(1,4-dithian-1-ium-1-yl)heptan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name1-(1,4-dithian-1-ium-1-yl)heptan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID18547779
Molecular FormulaC15H21F9O4S3
Molecular Weight532.51 g/mol
Exact Mass532.05
IUPAC Name1-(1,4-dithian-1-ium-1-yl)heptan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCCC(=O)C[S+]1CCSCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H21OS2.C4HF9O3S/c1-2-3-4-5-11(12)10-14-8-6-13-7-9-14;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2-10H2,1H3;(H,14,15,16)/q+1;/p-1
InChIKeyUULAHALHLIMKQK-UHFFFAOYSA-M
XLogP4.46
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.51
LogP ≤ 54.46
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', '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;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of 1-(1,4-dithian-1-ium-1-yl)heptan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 18547779) is 1-(1,4-dithian-1-ium-1-yl)heptan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for 1-(1,4-dithian-1-ium-1-yl)heptan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for 1-(1,4-dithian-1-ium-1-yl)heptan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCCCC(=O)C[S+]1CCSCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(1,4-dithian-1-ium-1-yl)heptan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is UULAHALHLIMKQK-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H21OS2.C4HF9O3S/c1-2-3-4-5-11(12)10-14-8-6-13-7-9-14;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2-10H2,1H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of 1-(1,4-dithian-1-ium-1-yl)heptan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
1-(1,4-dithian-1-ium-1-yl)heptan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 532.51 g/mol, XLogP of 4.46, 9 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;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 18547779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).