1,1,2,2-tetrafluoro-6-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]hexane-1-sulfonic acid

C19H20F4O8S — CID 122674409

IUPAC1,1,2,2-tetrafluoro-6-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]hexane-1-sulfonic acid
SMILESC=C(COCCCCC(F)(F)C(F)(F)S(=O)(=O)O)C(=O)Oc1ccc2c(c1)CCC(=O)O2
InChIInChI=1S/C19H20F4O8S/c1-12(11-29-9-3-2-8-18(20,21)19(22,23)32(26,27)28)17(25)30-14-5-6-15-13(10-14)4-7-16(24)31-15/h5-6,10H,1-4,7-9,11H2,(H,26,27,28)
InChIKeyBRQSIZLGVLBFIV-UHFFFAOYSA-N
MW484.42 g/mol
LogP3.30
Rot. Bonds11

About 1,1,2,2-tetrafluoro-6-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]hexane-1-sulfonic acid

1,1,2,2-tetrafluoro-6-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]hexane-1-sulfonic acid (PubChem CID 122674409) has the molecular formula C19H20F4O8S and a molecular weight of 484.42 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-6-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]hexane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-6-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]hexane-1-sulfonic acid
PubChem CID122674409
Molecular FormulaC19H20F4O8S
Molecular Weight484.42 g/mol
Exact Mass484.08
IUPAC Name1,1,2,2-tetrafluoro-6-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]hexane-1-sulfonic acid
SMILESC=C(COCCCCC(F)(F)C(F)(F)S(=O)(=O)O)C(=O)Oc1ccc2c(c1)CCC(=O)O2
InChIInChI=1S/C19H20F4O8S/c1-12(11-29-9-3-2-8-18(20,21)19(22,23)32(26,27)28)17(25)30-14-5-6-15-13(10-14)4-7-16(24)31-15/h5-6,10H,1-4,7-9,11H2,(H,26,27,28)
InChIKeyBRQSIZLGVLBFIV-UHFFFAOYSA-N
XLogP3.30
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze 1,1,2,2-tetrafluoro-6-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]hexane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-6-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]hexane-1-sulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-6-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]hexane-1-sulfonic acid (CID 122674409) is 1,1,2,2-tetrafluoro-6-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]hexane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-6-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]hexane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-6-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]hexane-1-sulfonic acid is C=C(COCCCCC(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-6-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]hexane-1-sulfonic acid?
The InChIKey is BRQSIZLGVLBFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4O8S/c1-12(11-29-9-3-2-8-18(20,21)19(22,23)32(26,27)28)17(25)30-14-5-6-15-13(10-14)4-7-16(24)31-15/h5-6,10H,1-4,7-9,11H2,(H,26,27,28).
What are the key properties of 1,1,2,2-tetrafluoro-6-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]hexane-1-sulfonic acid?
1,1,2,2-tetrafluoro-6-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]hexane-1-sulfonic acid has a molecular weight of 484.42 g/mol, XLogP of 3.30, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-6-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]hexane-1-sulfonic acid is sourced from PubChem (CID 122674409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).