2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetic acid

C8H7F9O2S — CID 14619016

IUPAC2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetic acid
SMILESO=C(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H7F9O2S/c9-5(10,1-2-20-3-4(18)19)6(11,12)7(13,14)8(15,16)17/h1-3H2,(H,18,19)
InChIKeyPNELWSDCUOTNRN-UHFFFAOYSA-N
MW338.19 g/mol
LogP3.66
Rot. Bonds7

About 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetic acid

2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetic acid (PubChem CID 14619016) has the molecular formula C8H7F9O2S and a molecular weight of 338.19 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetic acid
PubChem CID14619016
Molecular FormulaC8H7F9O2S
Molecular Weight338.19 g/mol
Exact Mass338.00
IUPAC Name2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetic acid
SMILESO=C(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H7F9O2S/c9-5(10,1-2-20-3-4(18)19)6(11,12)7(13,14)8(15,16)17/h1-3H2,(H,18,19)
InChIKeyPNELWSDCUOTNRN-UHFFFAOYSA-N
XLogP3.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetic acid?
The IUPAC name of 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetic acid (CID 14619016) is 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetic acid.
What is the SMILES notation for 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetic acid?
The canonical SMILES for 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetic acid is O=C(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetic acid?
The InChIKey is PNELWSDCUOTNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F9O2S/c9-5(10,1-2-20-3-4(18)19)6(11,12)7(13,14)8(15,16)17/h1-3H2,(H,18,19).
What are the key properties of 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetic acid?
2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetic acid has a molecular weight of 338.19 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetic acid is sourced from PubChem (CID 14619016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).