ethane;nonane;2-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-ol

C20H37F5OS — CID 143774627

IUPACethane;nonane;2-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-ol
SMILESCC.CC(CO)c1ccc(S(F)(F)(F)(F)F)cc1.CCCCCCCCC
InChIInChI=1S/C9H11F5OS.C9H20.C2H6/c1-7(6-15)8-2-4-9(5-3-8)16(10,11,12,13)14;1-3-5-7-9-8-6-4-2;1-2/h2-5,7,15H,6H2,1H3;3-9H2,1-2H3;1-2H3
InChIKeyGSGJPGYWLNKIEW-UHFFFAOYSA-N
MW420.57 g/mol
LogP9.22
Rot. Bonds9

About ethane;nonane;2-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-ol

ethane;nonane;2-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-ol (PubChem CID 143774627) has the molecular formula C20H37F5OS and a molecular weight of 420.57 g/mol. Its IUPAC name is ethane;nonane;2-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-ol.

Molecular Properties

Compound Nameethane;nonane;2-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-ol
PubChem CID143774627
Molecular FormulaC20H37F5OS
Molecular Weight420.57 g/mol
Exact Mass420.25
IUPAC Nameethane;nonane;2-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-ol
SMILESCC.CC(CO)c1ccc(S(F)(F)(F)(F)F)cc1.CCCCCCCCC
InChIInChI=1S/C9H11F5OS.C9H20.C2H6/c1-7(6-15)8-2-4-9(5-3-8)16(10,11,12,13)14;1-3-5-7-9-8-6-4-2;1-2/h2-5,7,15H,6H2,1H3;3-9H2,1-2H3;1-2H3
InChIKeyGSGJPGYWLNKIEW-UHFFFAOYSA-N
XLogP9.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.57
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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4-(1-hydroxypropan-2-yl)benzaldehyde
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Frequently Asked Questions

What is the IUPAC name of ethane;nonane;2-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-ol?
The IUPAC name of ethane;nonane;2-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-ol (CID 143774627) is ethane;nonane;2-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-ol.
What is the SMILES notation for ethane;nonane;2-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-ol?
The canonical SMILES for ethane;nonane;2-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-ol is CC.CC(CO)c1ccc(S(F)(F)(F)(F)F)cc1.CCCCCCCCC.
What is the InChIKey of ethane;nonane;2-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-ol?
The InChIKey is GSGJPGYWLNKIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F5OS.C9H20.C2H6/c1-7(6-15)8-2-4-9(5-3-8)16(10,11,12,13)14;1-3-5-7-9-8-6-4-2;1-2/h2-5,7,15H,6H2,1H3;3-9H2,1-2H3;1-2H3.
What are the key properties of ethane;nonane;2-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-ol?
ethane;nonane;2-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-ol has a molecular weight of 420.57 g/mol, XLogP of 9.22, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;nonane;2-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-ol is sourced from PubChem (CID 143774627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).