amino 2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetate;1-bromo-4-(1,1-difluoroethyl)benzene;2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetonitrile;methyl 2-[4-(1,1-difluoroethyl)phenyl]sulfanylacetate;methyl 2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetate

C50H51BrF10N2O12S4 — CID 161025525

IUPACamino 2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetate;1-bromo-4-(1,1-difluoroethyl)benzene;2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetonitrile;methyl 2-[4-(1,1-difluoroethyl)phenyl]sulfanylacetate;methyl 2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetate
SMILESCC(F)(F)c1ccc(Br)cc1.CC(F)(F)c1ccc(S(=O)(=O)CC#N)cc1.CC(F)(F)c1ccc(S(=O)(=O)CC(=O)ON)cc1.COC(=O)CS(=O)(=O)c1ccc(C(C)(F)F)cc1.COC(=O)CSc1ccc(C(C)(F)F)cc1
InChIInChI=1S/C11H12F2O4S.C11H12F2O2S.C10H11F2NO4S.C10H9F2NO2S.C8H7BrF2/c1-11(12,13)8-3-5-9(6-4-8)18(15,16)7-10(14)17-2;1-11(12,13)8-3-5-9(6-4-8)16-7-10(14)15-2;1-10(11,12)7-2-4-8(5-3-7)18(15,16)6-9(14)17-13;1-10(11,12)8-2-4-9(5-3-8)16(14,15)7-6-13;1-8(10,11)6-2-4-7(9)5-3-6/h3-6H,7H2,1-2H3;3-6H,7H2,1-2H3;2-5H,6,13H2,1H3;2-5H,7H2,1H3;2-5H,1H3
InChIKeyTYXQMUFVKYVNEA-UHFFFAOYSA-N
MW1270.11 g/mol
LogP11.45
Rot. Bonds16

About amino 2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetate;1-bromo-4-(1,1-difluoroethyl)benzene;2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetonitrile;methyl 2-[4-(1,1-difluoroethyl)phenyl]sulfanylacetate;methyl 2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetate

amino 2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetate;1-bromo-4-(1,1-difluoroethyl)benzene;2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetonitrile;methyl 2-[4-(1,1-difluoroethyl)phenyl]sulfanylacetate;methyl 2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetate (PubChem CID 161025525) has the molecular formula C50H51BrF10N2O12S4 and a molecular weight of 1270.11 g/mol. Its IUPAC name is amino 2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetate;1-bromo-4-(1,1-difluoroethyl)benzene;2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetonitrile;methyl 2-[4-(1,1-difluoroethyl)phenyl]sulfanylacetate;methyl 2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetate.

Molecular Properties

Compound Nameamino 2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetate;1-bromo-4-(1,1-difluoroethyl)benzene;2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetonitrile;methyl 2-[4-(1,1-difluoroethyl)phenyl]sulfanylacetate;methyl 2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetate
PubChem CID161025525
Molecular FormulaC50H51BrF10N2O12S4
Molecular Weight1270.11 g/mol
Exact Mass1268.13
IUPAC Nameamino 2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetate;1-bromo-4-(1,1-difluoroethyl)benzene;2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetonitrile;methyl 2-[4-(1,1-difluoroethyl)phenyl]sulfanylacetate;methyl 2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetate
SMILESCC(F)(F)c1ccc(Br)cc1.CC(F)(F)c1ccc(S(=O)(=O)CC#N)cc1.CC(F)(F)c1ccc(S(=O)(=O)CC(=O)ON)cc1.COC(=O)CS(=O)(=O)c1ccc(C(C)(F)F)cc1.COC(=O)CSc1ccc(C(C)(F)F)cc1
InChIInChI=1S/C11H12F2O4S.C11H12F2O2S.C10H11F2NO4S.C10H9F2NO2S.C8H7BrF2/c1-11(12,13)8-3-5-9(6-4-8)18(15,16)7-10(14)17-2;1-11(12,13)8-3-5-9(6-4-8)16-7-10(14)15-2;1-10(11,12)7-2-4-8(5-3-7)18(15,16)6-9(14)17-13;1-10(11,12)8-2-4-9(5-3-8)16(14,15)7-6-13;1-8(10,11)6-2-4-7(9)5-3-6/h3-6H,7H2,1-2H3;3-6H,7H2,1-2H3;2-5H,6,13H2,1H3;2-5H,7H2,1H3;2-5H,1H3
InChIKeyTYXQMUFVKYVNEA-UHFFFAOYSA-N
XLogP11.45
TPSA231.13 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001270.11
LogP ≤ 511.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze amino 2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetate;1-bromo-4-(1,1-difluoroethyl)benzene;2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetonitrile;methyl 2-[4-(1,1-difluoroethyl)phenyl]sulfanylacetate;methyl 2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of amino 2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetate;1-bromo-4-(1,1-difluoroethyl)benzene;2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetonitrile;methyl 2-[4-(1,1-difluoroethyl)phenyl]sulfanylacetate;methyl 2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetate?
The IUPAC name of amino 2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetate;1-bromo-4-(1,1-difluoroethyl)benzene;2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetonitrile;methyl 2-[4-(1,1-difluoroethyl)phenyl]sulfanylacetate;methyl 2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetate (CID 161025525) is amino 2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetate;1-bromo-4-(1,1-difluoroethyl)benzene;2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetonitrile;methyl 2-[4-(1,1-difluoroethyl)phenyl]sulfanylacetate;methyl 2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetate.
What is the SMILES notation for amino 2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetate;1-bromo-4-(1,1-difluoroethyl)benzene;2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetonitrile;methyl 2-[4-(1,1-difluoroethyl)phenyl]sulfanylacetate;methyl 2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetate?
The canonical SMILES for amino 2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetate;1-bromo-4-(1,1-difluoroethyl)benzene;2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetonitrile;methyl 2-[4-(1,1-difluoroethyl)phenyl]sulfanylacetate;methyl 2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetate is CC(F)(F)c1ccc(Br)cc1.CC(F)(F)c1ccc(S(=O)(=O)CC#N)cc1.CC(F)(F)c1ccc(S(=O)(=O)CC(=O)ON)cc1.COC(=O)CS(=O)(=O)c1ccc(C(C)(F)F)cc1.COC(=O)CSc1ccc(C(C)(F)F)cc1.
What is the InChIKey of amino 2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetate;1-bromo-4-(1,1-difluoroethyl)benzene;2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetonitrile;methyl 2-[4-(1,1-difluoroethyl)phenyl]sulfanylacetate;methyl 2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetate?
The InChIKey is TYXQMUFVKYVNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O4S.C11H12F2O2S.C10H11F2NO4S.C10H9F2NO2S.C8H7BrF2/c1-11(12,13)8-3-5-9(6-4-8)18(15,16)7-10(14)17-2;1-11(12,13)8-3-5-9(6-4-8)16-7-10(14)15-2;1-10(11,12)7-2-4-8(5-3-7)18(15,16)6-9(14)17-13;1-10(11,12)8-2-4-9(5-3-8)16(14,15)7-6-13;1-8(10,11)6-2-4-7(9)5-3-6/h3-6H,7H2,1-2H3;3-6H,7H2,1-2H3;2-5H,6,13H2,1H3;2-5H,7H2,1H3;2-5H,1H3.
What are the key properties of amino 2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetate;1-bromo-4-(1,1-difluoroethyl)benzene;2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetonitrile;methyl 2-[4-(1,1-difluoroethyl)phenyl]sulfanylacetate;methyl 2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetate?
amino 2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetate;1-bromo-4-(1,1-difluoroethyl)benzene;2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetonitrile;methyl 2-[4-(1,1-difluoroethyl)phenyl]sulfanylacetate;methyl 2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetate has a molecular weight of 1270.11 g/mol, XLogP of 11.45, 16 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetate;1-bromo-4-(1,1-difluoroethyl)benzene;2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetonitrile;methyl 2-[4-(1,1-difluoroethyl)phenyl]sulfanylacetate;methyl 2-[4-(1,1-difluoroethyl)phenyl]sulfonylacetate is sourced from PubChem (CID 161025525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).