2,3,5,6-tetrafluoro-4-[(Z)-4-oxo-4-phenylmethoxybut-2-enoyl]oxybenzenesulfonic acid

C17H10F4O7S — CID 58364040

IUPAC2,3,5,6-tetrafluoro-4-[(Z)-4-oxo-4-phenylmethoxybut-2-enoyl]oxybenzenesulfonic acid
SMILESO=C(/C=C\C(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)OCc1ccccc1
InChIInChI=1S/C17H10F4O7S/c18-12-14(20)17(29(24,25)26)15(21)13(19)16(12)28-11(23)7-6-10(22)27-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,24,25,26)/b7-6-
InChIKeyYVENJHOSFYYXMB-SREVYHEPSA-N
MW434.32 g/mol
LogP2.69
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-[(Z)-4-oxo-4-phenylmethoxybut-2-enoyl]oxybenzenesulfonic acid

2,3,5,6-tetrafluoro-4-[(Z)-4-oxo-4-phenylmethoxybut-2-enoyl]oxybenzenesulfonic acid (PubChem CID 58364040) has the molecular formula C17H10F4O7S and a molecular weight of 434.32 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[(Z)-4-oxo-4-phenylmethoxybut-2-enoyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[(Z)-4-oxo-4-phenylmethoxybut-2-enoyl]oxybenzenesulfonic acid
PubChem CID58364040
Molecular FormulaC17H10F4O7S
Molecular Weight434.32 g/mol
Exact Mass434.01
IUPAC Name2,3,5,6-tetrafluoro-4-[(Z)-4-oxo-4-phenylmethoxybut-2-enoyl]oxybenzenesulfonic acid
SMILESO=C(/C=C\C(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)OCc1ccccc1
InChIInChI=1S/C17H10F4O7S/c18-12-14(20)17(29(24,25)26)15(21)13(19)16(12)28-11(23)7-6-10(22)27-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,24,25,26)/b7-6-
InChIKeyYVENJHOSFYYXMB-SREVYHEPSA-N
XLogP2.69
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[(Z)-4-oxo-4-phenylmethoxybut-2-enoyl]oxybenzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[(Z)-4-oxo-4-phenylmethoxybut-2-enoyl]oxybenzenesulfonic acid (CID 58364040) is 2,3,5,6-tetrafluoro-4-[(Z)-4-oxo-4-phenylmethoxybut-2-enoyl]oxybenzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[(Z)-4-oxo-4-phenylmethoxybut-2-enoyl]oxybenzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[(Z)-4-oxo-4-phenylmethoxybut-2-enoyl]oxybenzenesulfonic acid is O=C(/C=C\C(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)OCc1ccccc1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[(Z)-4-oxo-4-phenylmethoxybut-2-enoyl]oxybenzenesulfonic acid?
The InChIKey is YVENJHOSFYYXMB-SREVYHEPSA-N. The full InChI is InChI=1S/C17H10F4O7S/c18-12-14(20)17(29(24,25)26)15(21)13(19)16(12)28-11(23)7-6-10(22)27-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,24,25,26)/b7-6-.
What are the key properties of 2,3,5,6-tetrafluoro-4-[(Z)-4-oxo-4-phenylmethoxybut-2-enoyl]oxybenzenesulfonic acid?
2,3,5,6-tetrafluoro-4-[(Z)-4-oxo-4-phenylmethoxybut-2-enoyl]oxybenzenesulfonic acid has a molecular weight of 434.32 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[(Z)-4-oxo-4-phenylmethoxybut-2-enoyl]oxybenzenesulfonic acid is sourced from PubChem (CID 58364040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).