1-propoxy-4,4-bis(trifluoromethylsulfonyl)butan-2-ol

C9H14F6O6S2 — CID 88530657

IUPAC1-propoxy-4,4-bis(trifluoromethylsulfonyl)butan-2-ol
SMILESCCCOCC(O)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H14F6O6S2/c1-2-3-21-5-6(16)4-7(22(17,18)8(10,11)12)23(19,20)9(13,14)15/h6-7,16H,2-5H2,1H3
InChIKeyAGDPXEFMKOKASG-UHFFFAOYSA-N
MW396.33 g/mol
LogP1.36
Rot. Bonds8

About 1-propoxy-4,4-bis(trifluoromethylsulfonyl)butan-2-ol

1-propoxy-4,4-bis(trifluoromethylsulfonyl)butan-2-ol (PubChem CID 88530657) has the molecular formula C9H14F6O6S2 and a molecular weight of 396.33 g/mol. Its IUPAC name is 1-propoxy-4,4-bis(trifluoromethylsulfonyl)butan-2-ol.

Molecular Properties

Compound Name1-propoxy-4,4-bis(trifluoromethylsulfonyl)butan-2-ol
PubChem CID88530657
Molecular FormulaC9H14F6O6S2
Molecular Weight396.33 g/mol
Exact Mass396.01
IUPAC Name1-propoxy-4,4-bis(trifluoromethylsulfonyl)butan-2-ol
SMILESCCCOCC(O)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H14F6O6S2/c1-2-3-21-5-6(16)4-7(22(17,18)8(10,11)12)23(19,20)9(13,14)15/h6-7,16H,2-5H2,1H3
InChIKeyAGDPXEFMKOKASG-UHFFFAOYSA-N
XLogP1.36
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propoxy-4,4-bis(trifluoromethylsulfonyl)butan-2-ol?
The IUPAC name of 1-propoxy-4,4-bis(trifluoromethylsulfonyl)butan-2-ol (CID 88530657) is 1-propoxy-4,4-bis(trifluoromethylsulfonyl)butan-2-ol.
What is the SMILES notation for 1-propoxy-4,4-bis(trifluoromethylsulfonyl)butan-2-ol?
The canonical SMILES for 1-propoxy-4,4-bis(trifluoromethylsulfonyl)butan-2-ol is CCCOCC(O)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-propoxy-4,4-bis(trifluoromethylsulfonyl)butan-2-ol?
The InChIKey is AGDPXEFMKOKASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F6O6S2/c1-2-3-21-5-6(16)4-7(22(17,18)8(10,11)12)23(19,20)9(13,14)15/h6-7,16H,2-5H2,1H3.
What are the key properties of 1-propoxy-4,4-bis(trifluoromethylsulfonyl)butan-2-ol?
1-propoxy-4,4-bis(trifluoromethylsulfonyl)butan-2-ol has a molecular weight of 396.33 g/mol, XLogP of 1.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propoxy-4,4-bis(trifluoromethylsulfonyl)butan-2-ol is sourced from PubChem (CID 88530657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).