1,1-difluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyethanesulfonic acid

C16H12F2O7S — CID 59283744

IUPAC1,1-difluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyethanesulfonic acid
SMILESC=CC(=O)Oc1ccc2cc(C(=O)OCC(F)(F)S(=O)(=O)O)ccc2c1
InChIInChI=1S/C16H12F2O7S/c1-2-14(19)25-13-6-5-10-7-12(4-3-11(10)8-13)15(20)24-9-16(17,18)26(21,22)23/h2-8H,1,9H2,(H,21,22,23)
InChIKeyAMZRWXCJWIXZOM-UHFFFAOYSA-N
MW386.33 g/mol
LogP2.57
Rot. Bonds6

About 1,1-difluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyethanesulfonic acid

1,1-difluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyethanesulfonic acid (PubChem CID 59283744) has the molecular formula C16H12F2O7S and a molecular weight of 386.33 g/mol. Its IUPAC name is 1,1-difluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyethanesulfonic acid
PubChem CID59283744
Molecular FormulaC16H12F2O7S
Molecular Weight386.33 g/mol
Exact Mass386.03
IUPAC Name1,1-difluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyethanesulfonic acid
SMILESC=CC(=O)Oc1ccc2cc(C(=O)OCC(F)(F)S(=O)(=O)O)ccc2c1
InChIInChI=1S/C16H12F2O7S/c1-2-14(19)25-13-6-5-10-7-12(4-3-11(10)8-13)15(20)24-9-16(17,18)26(21,22)23/h2-8H,1,9H2,(H,21,22,23)
InChIKeyAMZRWXCJWIXZOM-UHFFFAOYSA-N
XLogP2.57
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 52.57
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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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyethanesulfonic acid (CID 59283744) is 1,1-difluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyethanesulfonic acid is C=CC(=O)Oc1ccc2cc(C(=O)OCC(F)(F)S(=O)(=O)O)ccc2c1.
What is the InChIKey of 1,1-difluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyethanesulfonic acid?
The InChIKey is AMZRWXCJWIXZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2O7S/c1-2-14(19)25-13-6-5-10-7-12(4-3-11(10)8-13)15(20)24-9-16(17,18)26(21,22)23/h2-8H,1,9H2,(H,21,22,23).
What are the key properties of 1,1-difluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyethanesulfonic acid?
1,1-difluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyethanesulfonic acid has a molecular weight of 386.33 g/mol, XLogP of 2.57, 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-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyethanesulfonic acid is sourced from PubChem (CID 59283744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).