1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonic acid

C12H10F2O7S — CID 59283736

IUPAC1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonic acid
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)
InChIKeyQXGQGHPTHFPFFE-UHFFFAOYSA-N
MW336.27 g/mol
LogP1.42
Rot. Bonds6

About 1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonic acid

1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonic acid (PubChem CID 59283736) has the molecular formula C12H10F2O7S and a molecular weight of 336.27 g/mol. Its IUPAC name is 1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonic acid
PubChem CID59283736
Molecular FormulaC12H10F2O7S
Molecular Weight336.27 g/mol
Exact Mass336.01
IUPAC Name1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonic acid
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)
InChIKeyQXGQGHPTHFPFFE-UHFFFAOYSA-N
XLogP1.42
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate
CID 59283781
2-(1-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid
CID 59283776
1,1-difluoro-2-[6-(oxiran-2-yl)naphthalene-2-carbonyl]oxyethanesulfonic acid
CID 164777509
1,1-difluoro-2-(3-iodo-4-methylbenzoyl)oxyethanesulfonic acid
CID 176808014
sodium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;hydride
CID 173069653
1,1-difluoro-2-(thiophene-3-carbonyloxy)ethanesulfonic acid
CID 129070107
1,1,2,2-tetrafluoro-4-[(3-prop-2-enoyloxyphenyl)carbamoyloxy]butane-1-sulfonic acid
CID 89297224
2-[4-[2-(4-ethenylphenoxy)ethoxy]-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid
CID 176765857
1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid
CID 159099553
(3-fluorophenyl) prop-2-enoate
CID 21098293
(3-chlorophenyl) prop-2-enoate
CID 10241458
[3-(2,2-dichloroacetyl)oxyphenyl] prop-2-enoate
CID 91692780

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonic acid (CID 59283736) is 1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonic acid 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)oxyethanesulfonic acid?
The InChIKey is QXGQGHPTHFPFFE-UHFFFAOYSA-N. 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).
What are the key properties of 1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonic acid?
1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonic acid has a molecular weight of 336.27 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonic acid is sourced from PubChem (CID 59283736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).