1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonate

C12H9F2O7S- — CID 59283735

IUPAC1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonate
SMILESC=CC(=O)Oc1cccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])c1
InChIInChI=1S/C12H10F2O7S/c1-2-10(15)21-9-5-3-4-8(6-9)11(16)20-7-12(13,14)22(17,18)19/h2-6H,1,7H2,(H,17,18,19)/p-1
InChIKeyQXGQGHPTHFPFFE-UHFFFAOYSA-M
MW335.26 g/mol
LogP1.07
Rot. Bonds6

About 1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonate

1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonate (PubChem CID 59283735) has the molecular formula C12H9F2O7S- and a molecular weight of 335.26 g/mol. Its IUPAC name is 1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonate
PubChem CID59283735
Molecular FormulaC12H9F2O7S-
Molecular Weight335.26 g/mol
Exact Mass335.00
IUPAC Name1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonate
SMILESC=CC(=O)Oc1cccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])c1
InChIInChI=1S/C12H10F2O7S/c1-2-10(15)21-9-5-3-4-8(6-9)11(16)20-7-12(13,14)22(17,18)19/h2-6H,1,7H2,(H,17,18,19)/p-1
InChIKeyQXGQGHPTHFPFFE-UHFFFAOYSA-M
XLogP1.07
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.26
LogP ≤ 51.07
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-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonate (CID 59283735) is 1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonate is C=CC(=O)Oc1cccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])c1.
What is the InChIKey of 1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonate?
The InChIKey is QXGQGHPTHFPFFE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10F2O7S/c1-2-10(15)21-9-5-3-4-8(6-9)11(16)20-7-12(13,14)22(17,18)19/h2-6H,1,7H2,(H,17,18,19)/p-1.
What are the key properties of 1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonate?
1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonate has a molecular weight of 335.26 g/mol, XLogP of 1.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonate is sourced from PubChem (CID 59283735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).