[12-(2,3,4,5,6-pentafluorophenoxy)-1-sulfanyldodecyl]phosphonic acid

C18H26F5O4PS — CID 175083168

IUPAC[12-(2,3,4,5,6-pentafluorophenoxy)-1-sulfanyldodecyl]phosphonic acid
SMILESO=P(O)(O)C(S)CCCCCCCCCCCOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H26F5O4PS/c19-13-14(20)16(22)18(17(23)15(13)21)27-11-9-7-5-3-1-2-4-6-8-10-12(29)28(24,25)26/h12,29H,1-11H2,(H2,24,25,26)
InChIKeyFREIKNIIGHQROR-UHFFFAOYSA-N
MW464.43 g/mol
LogP6.10
Rot. Bonds14

About [12-(2,3,4,5,6-pentafluorophenoxy)-1-sulfanyldodecyl]phosphonic acid

[12-(2,3,4,5,6-pentafluorophenoxy)-1-sulfanyldodecyl]phosphonic acid (PubChem CID 175083168) has the molecular formula C18H26F5O4PS and a molecular weight of 464.43 g/mol. Its IUPAC name is [12-(2,3,4,5,6-pentafluorophenoxy)-1-sulfanyldodecyl]phosphonic acid.

Molecular Properties

Compound Name[12-(2,3,4,5,6-pentafluorophenoxy)-1-sulfanyldodecyl]phosphonic acid
PubChem CID175083168
Molecular FormulaC18H26F5O4PS
Molecular Weight464.43 g/mol
Exact Mass464.12
IUPAC Name[12-(2,3,4,5,6-pentafluorophenoxy)-1-sulfanyldodecyl]phosphonic acid
SMILESO=P(O)(O)C(S)CCCCCCCCCCCOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H26F5O4PS/c19-13-14(20)16(22)18(17(23)15(13)21)27-11-9-7-5-3-1-2-4-6-8-10-12(29)28(24,25)26/h12,29H,1-11H2,(H2,24,25,26)
InChIKeyFREIKNIIGHQROR-UHFFFAOYSA-N
XLogP6.10
TPSA66.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.43
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [12-(2,3,4,5,6-pentafluorophenoxy)-1-sulfanyldodecyl]phosphonic acid?
The IUPAC name of [12-(2,3,4,5,6-pentafluorophenoxy)-1-sulfanyldodecyl]phosphonic acid (CID 175083168) is [12-(2,3,4,5,6-pentafluorophenoxy)-1-sulfanyldodecyl]phosphonic acid.
What is the SMILES notation for [12-(2,3,4,5,6-pentafluorophenoxy)-1-sulfanyldodecyl]phosphonic acid?
The canonical SMILES for [12-(2,3,4,5,6-pentafluorophenoxy)-1-sulfanyldodecyl]phosphonic acid is O=P(O)(O)C(S)CCCCCCCCCCCOc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [12-(2,3,4,5,6-pentafluorophenoxy)-1-sulfanyldodecyl]phosphonic acid?
The InChIKey is FREIKNIIGHQROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F5O4PS/c19-13-14(20)16(22)18(17(23)15(13)21)27-11-9-7-5-3-1-2-4-6-8-10-12(29)28(24,25)26/h12,29H,1-11H2,(H2,24,25,26).
What are the key properties of [12-(2,3,4,5,6-pentafluorophenoxy)-1-sulfanyldodecyl]phosphonic acid?
[12-(2,3,4,5,6-pentafluorophenoxy)-1-sulfanyldodecyl]phosphonic acid has a molecular weight of 464.43 g/mol, XLogP of 6.10, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [12-(2,3,4,5,6-pentafluorophenoxy)-1-sulfanyldodecyl]phosphonic acid is sourced from PubChem (CID 175083168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).