1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxyethanesulfonate

C17H13F2O7S- — CID 59283761

IUPAC1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxyethanesulfonate
SMILESC=C(C)C(=O)Oc1c(C(=O)OCC(F)(F)S(=O)(=O)[O-])ccc2ccccc12
InChIInChI=1S/C17H14F2O7S/c1-10(2)15(20)26-14-12-6-4-3-5-11(12)7-8-13(14)16(21)25-9-17(18,19)27(22,23)24/h3-8H,1,9H2,2H3,(H,22,23,24)/p-1
InChIKeyGDAOTNFPFVVULB-UHFFFAOYSA-M
MW399.35 g/mol
LogP2.62
Rot. Bonds6

About 1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxyethanesulfonate

1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxyethanesulfonate (PubChem CID 59283761) has the molecular formula C17H13F2O7S- and a molecular weight of 399.35 g/mol. Its IUPAC name is 1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxyethanesulfonate
PubChem CID59283761
Molecular FormulaC17H13F2O7S-
Molecular Weight399.35 g/mol
Exact Mass399.04
IUPAC Name1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxyethanesulfonate
SMILESC=C(C)C(=O)Oc1c(C(=O)OCC(F)(F)S(=O)(=O)[O-])ccc2ccccc12
InChIInChI=1S/C17H14F2O7S/c1-10(2)15(20)26-14-12-6-4-3-5-11(12)7-8-13(14)16(21)25-9-17(18,19)27(22,23)24/h3-8H,1,9H2,2H3,(H,22,23,24)/p-1
InChIKeyGDAOTNFPFVVULB-UHFFFAOYSA-M
XLogP2.62
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 52.62
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-[1-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxyethanesulfonate (CID 59283761) is 1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxyethanesulfonate is C=C(C)C(=O)Oc1c(C(=O)OCC(F)(F)S(=O)(=O)[O-])ccc2ccccc12.
What is the InChIKey of 1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxyethanesulfonate?
The InChIKey is GDAOTNFPFVVULB-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14F2O7S/c1-10(2)15(20)26-14-12-6-4-3-5-11(12)7-8-13(14)16(21)25-9-17(18,19)27(22,23)24/h3-8H,1,9H2,2H3,(H,22,23,24)/p-1.
What are the key properties of 1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxyethanesulfonate?
1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxyethanesulfonate has a molecular weight of 399.35 g/mol, XLogP of 2.62, 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-[1-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxyethanesulfonate is sourced from PubChem (CID 59283761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).