1,1,2,2-tetrafluoro-4-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]butane-1-sulfonate

C17H15F4O8S- — CID 140679953

IUPAC1,1,2,2-tetrafluoro-4-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]butane-1-sulfonate
SMILESC=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)Oc1ccc2c(c1)CCC(=O)O2
InChIInChI=1S/C17H16F4O8S/c1-10(9-27-7-6-16(18,19)17(20,21)30(24,25)26)15(23)28-12-3-4-13-11(8-12)2-5-14(22)29-13/h3-4,8H,1-2,5-7,9H2,(H,24,25,26)/p-1
InChIKeyGNAFAFUYDADLAJ-UHFFFAOYSA-M
MW455.36 g/mol
LogP2.18
Rot. Bonds9

About 1,1,2,2-tetrafluoro-4-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]butane-1-sulfonate

1,1,2,2-tetrafluoro-4-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]butane-1-sulfonate (PubChem CID 140679953) has the molecular formula C17H15F4O8S- and a molecular weight of 455.36 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]butane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]butane-1-sulfonate
PubChem CID140679953
Molecular FormulaC17H15F4O8S-
Molecular Weight455.36 g/mol
Exact Mass455.04
IUPAC Name1,1,2,2-tetrafluoro-4-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]butane-1-sulfonate
SMILESC=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)Oc1ccc2c(c1)CCC(=O)O2
InChIInChI=1S/C17H16F4O8S/c1-10(9-27-7-6-16(18,19)17(20,21)30(24,25)26)15(23)28-12-3-4-13-11(8-12)2-5-14(22)29-13/h3-4,8H,1-2,5-7,9H2,(H,24,25,26)/p-1
InChIKeyGNAFAFUYDADLAJ-UHFFFAOYSA-M
XLogP2.18
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', '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 1,1,2,2-tetrafluoro-4-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]butane-1-sulfonate?
The IUPAC name of 1,1,2,2-tetrafluoro-4-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]butane-1-sulfonate (CID 140679953) is 1,1,2,2-tetrafluoro-4-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]butane-1-sulfonate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-4-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]butane-1-sulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-4-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]butane-1-sulfonate is C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)Oc1ccc2c(c1)CCC(=O)O2.
What is the InChIKey of 1,1,2,2-tetrafluoro-4-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]butane-1-sulfonate?
The InChIKey is GNAFAFUYDADLAJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16F4O8S/c1-10(9-27-7-6-16(18,19)17(20,21)30(24,25)26)15(23)28-12-3-4-13-11(8-12)2-5-14(22)29-13/h3-4,8H,1-2,5-7,9H2,(H,24,25,26)/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-4-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]butane-1-sulfonate?
1,1,2,2-tetrafluoro-4-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]butane-1-sulfonate has a molecular weight of 455.36 g/mol, XLogP of 2.18, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-4-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]butane-1-sulfonate is sourced from PubChem (CID 140679953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).