(3R,3aR,4S,5S,7aS)-4-[2-(5-bromo-2-pyridinyl)ethenyl]-6,6-difluoro-3,5-dimethyl-7a-methylsulfonyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one

C18H20BrF2NO4S — CID 123846235

IUPAC(3R,3aR,4S,5S,7aS)-4-[2-(5-bromo-2-pyridinyl)ethenyl]-6,6-difluoro-3,5-dimethyl-7a-methylsulfonyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
SMILESC[C@H]1OC(=O)[C@]2(S(C)(=O)=O)CC(F)(F)[C@@H](C)[C@H](C=Cc3ccc(Br)cn3)[C@H]12
InChIInChI=1S/C18H20BrF2NO4S/c1-10-14(7-6-13-5-4-12(19)8-22-13)15-11(2)26-16(23)17(15,27(3,24)25)9-18(10,20)21/h4-8,10-11,14-15H,9H2,1-3H3/t10-,11+,14-,15-,17-/m0/s1
InChIKeyPZLJXLCYSQVYMY-AQSGEEQLSA-N
MW464.33 g/mol
LogP3.49
Rot. Bonds3

About (3R,3aR,4S,5S,7aS)-4-[2-(5-bromo-2-pyridinyl)ethenyl]-6,6-difluoro-3,5-dimethyl-7a-methylsulfonyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one

(3R,3aR,4S,5S,7aS)-4-[2-(5-bromo-2-pyridinyl)ethenyl]-6,6-difluoro-3,5-dimethyl-7a-methylsulfonyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 123846235) has the molecular formula C18H20BrF2NO4S and a molecular weight of 464.33 g/mol. Its IUPAC name is (3R,3aR,4S,5S,7aS)-4-[2-(5-bromo-2-pyridinyl)ethenyl]-6,6-difluoro-3,5-dimethyl-7a-methylsulfonyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aR,4S,5S,7aS)-4-[2-(5-bromo-2-pyridinyl)ethenyl]-6,6-difluoro-3,5-dimethyl-7a-methylsulfonyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
PubChem CID123846235
Molecular FormulaC18H20BrF2NO4S
Molecular Weight464.33 g/mol
Exact Mass463.03
IUPAC Name(3R,3aR,4S,5S,7aS)-4-[2-(5-bromo-2-pyridinyl)ethenyl]-6,6-difluoro-3,5-dimethyl-7a-methylsulfonyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
SMILESC[C@H]1OC(=O)[C@]2(S(C)(=O)=O)CC(F)(F)[C@@H](C)[C@H](C=Cc3ccc(Br)cn3)[C@H]12
InChIInChI=1S/C18H20BrF2NO4S/c1-10-14(7-6-13-5-4-12(19)8-22-13)15-11(2)26-16(23)17(15,27(3,24)25)9-18(10,20)21/h4-8,10-11,14-15H,9H2,1-3H3/t10-,11+,14-,15-,17-/m0/s1
InChIKeyPZLJXLCYSQVYMY-AQSGEEQLSA-N
XLogP3.49
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,3aR,4S,5S,7aS)-4-[2-(5-bromo-2-pyridinyl)ethenyl]-6,6-difluoro-3,5-dimethyl-7a-methylsulfonyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4S,5S,7aS)-4-[2-(5-bromo-2-pyridinyl)ethenyl]-6,6-difluoro-3,5-dimethyl-7a-methylsulfonyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3R,3aR,4S,5S,7aS)-4-[2-(5-bromo-2-pyridinyl)ethenyl]-6,6-difluoro-3,5-dimethyl-7a-methylsulfonyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one (CID 123846235) is (3R,3aR,4S,5S,7aS)-4-[2-(5-bromo-2-pyridinyl)ethenyl]-6,6-difluoro-3,5-dimethyl-7a-methylsulfonyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R,3aR,4S,5S,7aS)-4-[2-(5-bromo-2-pyridinyl)ethenyl]-6,6-difluoro-3,5-dimethyl-7a-methylsulfonyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3R,3aR,4S,5S,7aS)-4-[2-(5-bromo-2-pyridinyl)ethenyl]-6,6-difluoro-3,5-dimethyl-7a-methylsulfonyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one is C[C@H]1OC(=O)[C@]2(S(C)(=O)=O)CC(F)(F)[C@@H](C)[C@H](C=Cc3ccc(Br)cn3)[C@H]12.
What is the InChIKey of (3R,3aR,4S,5S,7aS)-4-[2-(5-bromo-2-pyridinyl)ethenyl]-6,6-difluoro-3,5-dimethyl-7a-methylsulfonyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is PZLJXLCYSQVYMY-AQSGEEQLSA-N. The full InChI is InChI=1S/C18H20BrF2NO4S/c1-10-14(7-6-13-5-4-12(19)8-22-13)15-11(2)26-16(23)17(15,27(3,24)25)9-18(10,20)21/h4-8,10-11,14-15H,9H2,1-3H3/t10-,11+,14-,15-,17-/m0/s1.
What are the key properties of (3R,3aR,4S,5S,7aS)-4-[2-(5-bromo-2-pyridinyl)ethenyl]-6,6-difluoro-3,5-dimethyl-7a-methylsulfonyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one?
(3R,3aR,4S,5S,7aS)-4-[2-(5-bromo-2-pyridinyl)ethenyl]-6,6-difluoro-3,5-dimethyl-7a-methylsulfonyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 464.33 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4S,5S,7aS)-4-[2-(5-bromo-2-pyridinyl)ethenyl]-6,6-difluoro-3,5-dimethyl-7a-methylsulfonyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 123846235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).