1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate

C12H9F2O7S- — CID 59283781

IUPAC1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate
SMILESC=CC(=O)Oc1ccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C12H10F2O7S/c1-2-10(15)21-9-5-3-8(4-6-9)11(16)20-7-12(13,14)22(17,18)19/h2-6H,1,7H2,(H,17,18,19)/p-1
InChIKeyDWIFTAFBYCRSME-UHFFFAOYSA-M
MW335.26 g/mol
LogP1.07
Rot. Bonds6

About 1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate

1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate (PubChem CID 59283781) has the molecular formula C12H9F2O7S- and a molecular weight of 335.26 g/mol. Its IUPAC name is 1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate
PubChem CID59283781
Molecular FormulaC12H9F2O7S-
Molecular Weight335.26 g/mol
Exact Mass335.00
IUPAC Name1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate
SMILESC=CC(=O)Oc1ccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C12H10F2O7S/c1-2-10(15)21-9-5-3-8(4-6-9)11(16)20-7-12(13,14)22(17,18)19/h2-6H,1,7H2,(H,17,18,19)/p-1
InChIKeyDWIFTAFBYCRSME-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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Related Compounds

3,3,3-trifluoro-2-(4-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
CID 140770627
1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonic acid
CID 59283736
1,1-difluoro-2-(1H-pyrrole-3-carbonyloxy)ethanesulfonate
CID 155610354
2-(2-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate
CID 59283783
1,1,3,3,3-pentafluoro-2-(4-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonic acid
CID 59222726
methyl 4-prop-2-enoyloxybenzoate
CID 18402609
2-[4-[bis(2-butanoyloxyethyl)amino]benzoyl]oxy-1,1-difluoroethanesulfonate
CID 155610362
[4-[4-(prop-2-enoyloxymethyl)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 20718187
2-(4-chlorobenzoyl)oxy-1,1-difluoroethanesulfonic acid
CID 129070682
(4-methylsulfonylphenyl) prop-2-enoate
CID 89374754
[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 160688082
[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 59747419

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate (CID 59283781) is 1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate is C=CC(=O)Oc1ccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1.
What is the InChIKey of 1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate?
The InChIKey is DWIFTAFBYCRSME-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10F2O7S/c1-2-10(15)21-9-5-3-8(4-6-9)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-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate?
1,1-difluoro-2-(4-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-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate is sourced from PubChem (CID 59283781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).