1,1-difluoro-2-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate

C15H13F2O8S- — CID 140679972

IUPAC1,1-difluoro-2-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate
SMILESC=C(COCC(F)(F)S(=O)(=O)[O-])C(=O)Oc1ccc2c(c1)CCC(=O)O2
InChIInChI=1S/C15H14F2O8S/c1-9(7-23-8-15(16,17)26(20,21)22)14(19)24-11-3-4-12-10(6-11)2-5-13(18)25-12/h3-4,6H,1-2,5,7-8H2,(H,20,21,22)/p-1
InChIKeyVSOJZDKZVKXSFA-UHFFFAOYSA-M
MW391.32 g/mol
LogP1.15
Rot. Bonds7

About 1,1-difluoro-2-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate

1,1-difluoro-2-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate (PubChem CID 140679972) has the molecular formula C15H13F2O8S- and a molecular weight of 391.32 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate
PubChem CID140679972
Molecular FormulaC15H13F2O8S-
Molecular Weight391.32 g/mol
Exact Mass391.03
IUPAC Name1,1-difluoro-2-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate
SMILESC=C(COCC(F)(F)S(=O)(=O)[O-])C(=O)Oc1ccc2c(c1)CCC(=O)O2
InChIInChI=1S/C15H14F2O8S/c1-9(7-23-8-15(16,17)26(20,21)22)14(19)24-11-3-4-12-10(6-11)2-5-13(18)25-12/h3-4,6H,1-2,5,7-8H2,(H,20,21,22)/p-1
InChIKeyVSOJZDKZVKXSFA-UHFFFAOYSA-M
XLogP1.15
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate (CID 140679972) is 1,1-difluoro-2-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate is C=C(COCC(F)(F)S(=O)(=O)[O-])C(=O)Oc1ccc2c(c1)CCC(=O)O2.
What is the InChIKey of 1,1-difluoro-2-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate?
The InChIKey is VSOJZDKZVKXSFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14F2O8S/c1-9(7-23-8-15(16,17)26(20,21)22)14(19)24-11-3-4-12-10(6-11)2-5-13(18)25-12/h3-4,6H,1-2,5,7-8H2,(H,20,21,22)/p-1.
What are the key properties of 1,1-difluoro-2-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate?
1,1-difluoro-2-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate has a molecular weight of 391.32 g/mol, XLogP of 1.15, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate is sourced from PubChem (CID 140679972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).