1,1-bis(trifluoromethylsulfonyl)heptane;pyridine

C14H19F6NO4S2 — CID 155012693

IUPAC1,1-bis(trifluoromethylsulfonyl)heptane;pyridine
SMILESCCCCCCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.c1ccncc1
InChIInChI=1S/C9H14F6O4S2.C5H5N/c1-2-3-4-5-6-7(20(16,17)8(10,11)12)21(18,19)9(13,14)15;1-2-4-6-5-3-1/h7H,2-6H2,1H3;1-5H
InChIKeyPLHVRMXYFNIIEW-UHFFFAOYSA-N
MW443.43 g/mol
LogP4.23
Rot. Bonds7

About 1,1-bis(trifluoromethylsulfonyl)heptane;pyridine

1,1-bis(trifluoromethylsulfonyl)heptane;pyridine (PubChem CID 155012693) has the molecular formula C14H19F6NO4S2 and a molecular weight of 443.43 g/mol. Its IUPAC name is 1,1-bis(trifluoromethylsulfonyl)heptane;pyridine.

Molecular Properties

Compound Name1,1-bis(trifluoromethylsulfonyl)heptane;pyridine
PubChem CID155012693
Molecular FormulaC14H19F6NO4S2
Molecular Weight443.43 g/mol
Exact Mass443.07
IUPAC Name1,1-bis(trifluoromethylsulfonyl)heptane;pyridine
SMILESCCCCCCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.c1ccncc1
InChIInChI=1S/C9H14F6O4S2.C5H5N/c1-2-3-4-5-6-7(20(16,17)8(10,11)12)21(18,19)9(13,14)15;1-2-4-6-5-3-1/h7H,2-6H2,1H3;1-5H
InChIKeyPLHVRMXYFNIIEW-UHFFFAOYSA-N
XLogP4.23
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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fluoro undecane-1-sulfonate;pyridine
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pyridine;1,11,11,11-tetrafluoroundecane-1-sulfonic acid
CID 171923015
octadecanoic acid;pyridine
CID 67593140
4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butyl-tributylazanium
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1-chlorooctane;pyridine
CID 19599073
CID 173387183
CID 173387183
heptan-2-one;pyridine
CID 162006039
4-methylsulfanyl-1,1-bis(trifluoromethylsulfonyl)butane
CID 126660409
4,4-difluorobutane-1-sulfonic acid;pyridine
CID 171929147

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(trifluoromethylsulfonyl)heptane;pyridine?
The IUPAC name of 1,1-bis(trifluoromethylsulfonyl)heptane;pyridine (CID 155012693) is 1,1-bis(trifluoromethylsulfonyl)heptane;pyridine.
What is the SMILES notation for 1,1-bis(trifluoromethylsulfonyl)heptane;pyridine?
The canonical SMILES for 1,1-bis(trifluoromethylsulfonyl)heptane;pyridine is CCCCCCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.c1ccncc1.
What is the InChIKey of 1,1-bis(trifluoromethylsulfonyl)heptane;pyridine?
The InChIKey is PLHVRMXYFNIIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F6O4S2.C5H5N/c1-2-3-4-5-6-7(20(16,17)8(10,11)12)21(18,19)9(13,14)15;1-2-4-6-5-3-1/h7H,2-6H2,1H3;1-5H.
What are the key properties of 1,1-bis(trifluoromethylsulfonyl)heptane;pyridine?
1,1-bis(trifluoromethylsulfonyl)heptane;pyridine has a molecular weight of 443.43 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(trifluoromethylsulfonyl)heptane;pyridine is sourced from PubChem (CID 155012693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).