2-[2-[3,5-bis(hydroxymethyl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C13H13F5O8S — CID 162504080

IUPAC2-[2-[3,5-bis(hydroxymethyl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESO=C(COc1cc(CO)cc(CO)c1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H13F5O8S/c14-12(15,16)11(13(17,18)27(22,23)24)26-10(21)6-25-9-2-7(4-19)1-8(3-9)5-20/h1-3,11,19-20H,4-6H2,(H,22,23,24)
InChIKeyDXPPXOWOWITNQM-UHFFFAOYSA-N
MW424.30 g/mol
LogP1.00
Rot. Bonds8

About 2-[2-[3,5-bis(hydroxymethyl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

2-[2-[3,5-bis(hydroxymethyl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 162504080) has the molecular formula C13H13F5O8S and a molecular weight of 424.30 g/mol. Its IUPAC name is 2-[2-[3,5-bis(hydroxymethyl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[2-[3,5-bis(hydroxymethyl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID162504080
Molecular FormulaC13H13F5O8S
Molecular Weight424.30 g/mol
Exact Mass424.03
IUPAC Name2-[2-[3,5-bis(hydroxymethyl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESO=C(COc1cc(CO)cc(CO)c1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H13F5O8S/c14-12(15,16)11(13(17,18)27(22,23)24)26-10(21)6-25-9-2-7(4-19)1-8(3-9)5-20/h1-3,11,19-20H,4-6H2,(H,22,23,24)
InChIKeyDXPPXOWOWITNQM-UHFFFAOYSA-N
XLogP1.00
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-bis(hydroxymethyl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of 2-[2-[3,5-bis(hydroxymethyl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 162504080) is 2-[2-[3,5-bis(hydroxymethyl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[2-[3,5-bis(hydroxymethyl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[2-[3,5-bis(hydroxymethyl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is O=C(COc1cc(CO)cc(CO)c1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[2-[3,5-bis(hydroxymethyl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is DXPPXOWOWITNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F5O8S/c14-12(15,16)11(13(17,18)27(22,23)24)26-10(21)6-25-9-2-7(4-19)1-8(3-9)5-20/h1-3,11,19-20H,4-6H2,(H,22,23,24).
What are the key properties of 2-[2-[3,5-bis(hydroxymethyl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
2-[2-[3,5-bis(hydroxymethyl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 424.30 g/mol, XLogP of 1.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-bis(hydroxymethyl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 162504080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).