(2,3,4,5,6-pentafluorophenyl)sulfanyl-phosphonooxyphosphinic acid

C6H3F5O6P2S — CID 21113966

IUPAC(2,3,4,5,6-pentafluorophenyl)sulfanyl-phosphonooxyphosphinic acid
SMILESO=P(O)(O)OP(=O)(O)Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C6H3F5O6P2S/c7-1-2(8)4(10)6(5(11)3(1)9)20-19(15,16)17-18(12,13)14/h(H,15,16)(H2,12,13,14)
InChIKeyRXBIKHOJCBGUCM-UHFFFAOYSA-N
MW360.09 g/mol
LogP2.68
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl)sulfanyl-phosphonooxyphosphinic acid

(2,3,4,5,6-pentafluorophenyl)sulfanyl-phosphonooxyphosphinic acid (PubChem CID 21113966) has the molecular formula C6H3F5O6P2S and a molecular weight of 360.09 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)sulfanyl-phosphonooxyphosphinic acid.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)sulfanyl-phosphonooxyphosphinic acid
PubChem CID21113966
Molecular FormulaC6H3F5O6P2S
Molecular Weight360.09 g/mol
Exact Mass359.90
IUPAC Name(2,3,4,5,6-pentafluorophenyl)sulfanyl-phosphonooxyphosphinic acid
SMILESO=P(O)(O)OP(=O)(O)Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C6H3F5O6P2S/c7-1-2(8)4(10)6(5(11)3(1)9)20-19(15,16)17-18(12,13)14/h(H,15,16)(H2,12,13,14)
InChIKeyRXBIKHOJCBGUCM-UHFFFAOYSA-N
XLogP2.68
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.09
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)sulfanyl-phosphonooxyphosphinic acid?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)sulfanyl-phosphonooxyphosphinic acid (CID 21113966) is (2,3,4,5,6-pentafluorophenyl)sulfanyl-phosphonooxyphosphinic acid.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)sulfanyl-phosphonooxyphosphinic acid?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)sulfanyl-phosphonooxyphosphinic acid is O=P(O)(O)OP(=O)(O)Sc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)sulfanyl-phosphonooxyphosphinic acid?
The InChIKey is RXBIKHOJCBGUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F5O6P2S/c7-1-2(8)4(10)6(5(11)3(1)9)20-19(15,16)17-18(12,13)14/h(H,15,16)(H2,12,13,14).
What are the key properties of (2,3,4,5,6-pentafluorophenyl)sulfanyl-phosphonooxyphosphinic acid?
(2,3,4,5,6-pentafluorophenyl)sulfanyl-phosphonooxyphosphinic acid has a molecular weight of 360.09 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)sulfanyl-phosphonooxyphosphinic acid is sourced from PubChem (CID 21113966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).