(2S)-8-(4,4,4-trifluorobutylsulfonyl)octan-2-ol

C12H23F3O3S — CID 161050589

IUPAC(2S)-8-(4,4,4-trifluorobutylsulfonyl)octan-2-ol
SMILESC[C@H](O)CCCCCCS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H23F3O3S/c1-11(16)7-4-2-3-5-9-19(17,18)10-6-8-12(13,14)15/h11,16H,2-10H2,1H3/t11-/m0/s1
InChIKeyUCBXZFPFJNAHFD-NSHDSACASA-N
MW304.37 g/mol
LogP3.08
Rot. Bonds10

About (2S)-8-(4,4,4-trifluorobutylsulfonyl)octan-2-ol

(2S)-8-(4,4,4-trifluorobutylsulfonyl)octan-2-ol (PubChem CID 161050589) has the molecular formula C12H23F3O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is (2S)-8-(4,4,4-trifluorobutylsulfonyl)octan-2-ol.

Molecular Properties

Compound Name(2S)-8-(4,4,4-trifluorobutylsulfonyl)octan-2-ol
PubChem CID161050589
Molecular FormulaC12H23F3O3S
Molecular Weight304.37 g/mol
Exact Mass304.13
IUPAC Name(2S)-8-(4,4,4-trifluorobutylsulfonyl)octan-2-ol
SMILESC[C@H](O)CCCCCCS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H23F3O3S/c1-11(16)7-4-2-3-5-9-19(17,18)10-6-8-12(13,14)15/h11,16H,2-10H2,1H3/t11-/m0/s1
InChIKeyUCBXZFPFJNAHFD-NSHDSACASA-N
XLogP3.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2S)-8-(4,4,4-trifluorobutylsulfonyl)octan-2-ol?
The IUPAC name of (2S)-8-(4,4,4-trifluorobutylsulfonyl)octan-2-ol (CID 161050589) is (2S)-8-(4,4,4-trifluorobutylsulfonyl)octan-2-ol.
What is the SMILES notation for (2S)-8-(4,4,4-trifluorobutylsulfonyl)octan-2-ol?
The canonical SMILES for (2S)-8-(4,4,4-trifluorobutylsulfonyl)octan-2-ol is C[C@H](O)CCCCCCS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of (2S)-8-(4,4,4-trifluorobutylsulfonyl)octan-2-ol?
The InChIKey is UCBXZFPFJNAHFD-NSHDSACASA-N. The full InChI is InChI=1S/C12H23F3O3S/c1-11(16)7-4-2-3-5-9-19(17,18)10-6-8-12(13,14)15/h11,16H,2-10H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-8-(4,4,4-trifluorobutylsulfonyl)octan-2-ol?
(2S)-8-(4,4,4-trifluorobutylsulfonyl)octan-2-ol has a molecular weight of 304.37 g/mol, XLogP of 3.08, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-(4,4,4-trifluorobutylsulfonyl)octan-2-ol is sourced from PubChem (CID 161050589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).