2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)acetic acid

C10H7F13O2S — CID 14619019

IUPAC2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)acetic acid
SMILESO=C(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H7F13O2S/c11-5(12,1-2-26-3-4(24)25)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h1-3H2,(H,24,25)
InChIKeyBSZHCWIIUVTLCY-UHFFFAOYSA-N
MW438.21 g/mol
LogP4.93
Rot. Bonds9

About 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)acetic acid

2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)acetic acid (PubChem CID 14619019) has the molecular formula C10H7F13O2S and a molecular weight of 438.21 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)acetic acid
PubChem CID14619019
Molecular FormulaC10H7F13O2S
Molecular Weight438.21 g/mol
Exact Mass438.00
IUPAC Name2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)acetic acid
SMILESO=C(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H7F13O2S/c11-5(12,1-2-26-3-4(24)25)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h1-3H2,(H,24,25)
InChIKeyBSZHCWIIUVTLCY-UHFFFAOYSA-N
XLogP4.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.21
LogP ≤ 54.93
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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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)acetic acid?
The IUPAC name of 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)acetic acid (CID 14619019) is 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)acetic acid.
What is the SMILES notation for 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)acetic acid?
The canonical SMILES for 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)acetic acid is O=C(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)acetic acid?
The InChIKey is BSZHCWIIUVTLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F13O2S/c11-5(12,1-2-26-3-4(24)25)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h1-3H2,(H,24,25).
What are the key properties of 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)acetic acid?
2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)acetic acid has a molecular weight of 438.21 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)acetic acid is sourced from PubChem (CID 14619019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).