1,1,3,3,3-pentafluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate

C13H8F5O7S- — CID 59222793

IUPAC1,1,3,3,3-pentafluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate
SMILESC=CC(=O)Oc1cccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1
InChIInChI=1S/C13H9F5O7S/c1-2-9(19)24-8-5-3-4-7(6-8)10(20)25-11(12(14,15)16)13(17,18)26(21,22)23/h2-6,11H,1H2,(H,21,22,23)/p-1
InChIKeyHGCFMZONTMHBSS-UHFFFAOYSA-M
MW403.26 g/mol
LogP2.00
Rot. Bonds6

About 1,1,3,3,3-pentafluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate

1,1,3,3,3-pentafluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate (PubChem CID 59222793) has the molecular formula C13H8F5O7S- and a molecular weight of 403.26 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate
PubChem CID59222793
Molecular FormulaC13H8F5O7S-
Molecular Weight403.26 g/mol
Exact Mass402.99
IUPAC Name1,1,3,3,3-pentafluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate
SMILESC=CC(=O)Oc1cccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1
InChIInChI=1S/C13H9F5O7S/c1-2-9(19)24-8-5-3-4-7(6-8)10(20)25-11(12(14,15)16)13(17,18)26(21,22)23/h2-6,11H,1H2,(H,21,22,23)/p-1
InChIKeyHGCFMZONTMHBSS-UHFFFAOYSA-M
XLogP2.00
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 1,1,3,3,3-pentafluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate (CID 59222793) is 1,1,3,3,3-pentafluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate is C=CC(=O)Oc1cccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate?
The InChIKey is HGCFMZONTMHBSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9F5O7S/c1-2-9(19)24-8-5-3-4-7(6-8)10(20)25-11(12(14,15)16)13(17,18)26(21,22)23/h2-6,11H,1H2,(H,21,22,23)/p-1.
What are the key properties of 1,1,3,3,3-pentafluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate?
1,1,3,3,3-pentafluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate has a molecular weight of 403.26 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate is sourced from PubChem (CID 59222793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).