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

C10H16F6O6S3 — CID 126660451

IUPAC1-(2-ethylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-ol
SMILESCCSCCOCC(O)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H16F6O6S3/c1-2-23-4-3-22-6-7(17)5-8(24(18,19)9(11,12)13)25(20,21)10(14,15)16/h7-8,17H,2-6H2,1H3
InChIKeyXUXDFMQCHRDKMJ-UHFFFAOYSA-N
MW442.42 g/mol
LogP1.70
Rot. Bonds10

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

1-(2-ethylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-ol (PubChem CID 126660451) has the molecular formula C10H16F6O6S3 and a molecular weight of 442.42 g/mol. Its IUPAC name is 1-(2-ethylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-ol.

Molecular Properties

Compound Name1-(2-ethylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-ol
PubChem CID126660451
Molecular FormulaC10H16F6O6S3
Molecular Weight442.42 g/mol
Exact Mass442.00
IUPAC Name1-(2-ethylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-ol
SMILESCCSCCOCC(O)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H16F6O6S3/c1-2-23-4-3-22-6-7(17)5-8(24(18,19)9(11,12)13)25(20,21)10(14,15)16/h7-8,17H,2-6H2,1H3
InChIKeyXUXDFMQCHRDKMJ-UHFFFAOYSA-N
XLogP1.70
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-Propoxy-4,4-bis(trifluoromethylsulfonyl)butan-2-ol
CID 88530657
4,4-Bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butan-2-ol
CID 88964879
4,4-Bis(1,1,2,2,2-pentafluoroethylsulfonyl)butan-2-ol
CID 88964962
4-(Fluoromethylsulfonyl)-1-propoxy-4-(trifluoromethylsulfonyl)butan-2-ol
CID 117743735
1-[2-[Chloro(diethyl)-lambda4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-ol
CID 126660341
1-[2-[Chloro(dimethyl)-lambda4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-ol
CID 126660450
1-(2-Methylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-ol
CID 126660760
2-[4-(1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfonyl)butoxy]ethanol
CID 163877790
5-Methylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-ol
CID 103216681
5-Ethylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-ol
CID 103216845
5-Methylsulfonyl-1-(2,2,3,3-tetrafluoropropoxy)pentan-2-ol
CID 103473986
5-Ethylsulfonyl-1-(2,2,3,3-tetrafluoropropoxy)pentan-2-ol
CID 103474163

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-ol?
The IUPAC name of 1-(2-ethylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-ol (CID 126660451) is 1-(2-ethylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-ol.
What is the SMILES notation for 1-(2-ethylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-ol?
The canonical SMILES for 1-(2-ethylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-ol is CCSCCOCC(O)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-(2-ethylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-ol?
The InChIKey is XUXDFMQCHRDKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F6O6S3/c1-2-23-4-3-22-6-7(17)5-8(24(18,19)9(11,12)13)25(20,21)10(14,15)16/h7-8,17H,2-6H2,1H3.
What are the key properties of 1-(2-ethylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-ol?
1-(2-ethylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-ol has a molecular weight of 442.42 g/mol, XLogP of 1.70, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-ol is sourced from PubChem (CID 126660451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).