2-[2,2-bis(trifluoromethylsulfonyl)ethyl]pentan-1-ol

C9H14F6O5S2 — CID 58195769

IUPAC2-[2,2-bis(trifluoromethylsulfonyl)ethyl]pentan-1-ol
SMILESCCCC(CO)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H14F6O5S2/c1-2-3-6(5-16)4-7(21(17,18)8(10,11)12)22(19,20)9(13,14)15/h6-7,16H,2-5H2,1H3
InChIKeyARXBTLWIGWTXMG-UHFFFAOYSA-N
MW380.33 g/mol
LogP1.98
Rot. Bonds7

About 2-[2,2-bis(trifluoromethylsulfonyl)ethyl]pentan-1-ol

2-[2,2-bis(trifluoromethylsulfonyl)ethyl]pentan-1-ol (PubChem CID 58195769) has the molecular formula C9H14F6O5S2 and a molecular weight of 380.33 g/mol. Its IUPAC name is 2-[2,2-bis(trifluoromethylsulfonyl)ethyl]pentan-1-ol.

Molecular Properties

Compound Name2-[2,2-bis(trifluoromethylsulfonyl)ethyl]pentan-1-ol
PubChem CID58195769
Molecular FormulaC9H14F6O5S2
Molecular Weight380.33 g/mol
Exact Mass380.02
IUPAC Name2-[2,2-bis(trifluoromethylsulfonyl)ethyl]pentan-1-ol
SMILESCCCC(CO)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H14F6O5S2/c1-2-3-6(5-16)4-7(21(17,18)8(10,11)12)22(19,20)9(13,14)15/h6-7,16H,2-5H2,1H3
InChIKeyARXBTLWIGWTXMG-UHFFFAOYSA-N
XLogP1.98
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(trifluoromethylsulfonyl)ethyl]pentan-1-ol?
The IUPAC name of 2-[2,2-bis(trifluoromethylsulfonyl)ethyl]pentan-1-ol (CID 58195769) is 2-[2,2-bis(trifluoromethylsulfonyl)ethyl]pentan-1-ol.
What is the SMILES notation for 2-[2,2-bis(trifluoromethylsulfonyl)ethyl]pentan-1-ol?
The canonical SMILES for 2-[2,2-bis(trifluoromethylsulfonyl)ethyl]pentan-1-ol is CCCC(CO)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-[2,2-bis(trifluoromethylsulfonyl)ethyl]pentan-1-ol?
The InChIKey is ARXBTLWIGWTXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F6O5S2/c1-2-3-6(5-16)4-7(21(17,18)8(10,11)12)22(19,20)9(13,14)15/h6-7,16H,2-5H2,1H3.
What are the key properties of 2-[2,2-bis(trifluoromethylsulfonyl)ethyl]pentan-1-ol?
2-[2,2-bis(trifluoromethylsulfonyl)ethyl]pentan-1-ol has a molecular weight of 380.33 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(trifluoromethylsulfonyl)ethyl]pentan-1-ol is sourced from PubChem (CID 58195769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).