2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl acetate

C22H21ClF2O6S — CID 70315103

IUPAC2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl acetate
SMILESCC(=O)OCC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC12
InChIInChI=1S/C22H21ClF2O6S/c1-13(26)29-10-8-19-16-12-31-21-18(25)7-6-17(24)20(21)22(16,9-11-30-19)32(27,28)15-4-2-14(23)3-5-15/h2-7,16,19H,8-12H2,1H3/t16?,19-,22-/m0/s1
InChIKeyIKHWELMBUVKYHX-GNAUSZLLSA-N
MW486.92 g/mol
LogP4.04
Rot. Bonds5

About 2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl acetate

2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl acetate (PubChem CID 70315103) has the molecular formula C22H21ClF2O6S and a molecular weight of 486.92 g/mol. Its IUPAC name is 2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl acetate
PubChem CID70315103
Molecular FormulaC22H21ClF2O6S
Molecular Weight486.92 g/mol
Exact Mass486.07
IUPAC Name2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl acetate
SMILESCC(=O)OCC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC12
InChIInChI=1S/C22H21ClF2O6S/c1-13(26)29-10-8-19-16-12-31-21-18(25)7-6-17(24)20(21)22(16,9-11-30-19)32(27,28)15-4-2-14(23)3-5-15/h2-7,16,19H,8-12H2,1H3/t16?,19-,22-/m0/s1
InChIKeyIKHWELMBUVKYHX-GNAUSZLLSA-N
XLogP4.04
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.92
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl acetate 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 2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl acetate?
The IUPAC name of 2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl acetate (CID 70315103) is 2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl acetate.
What is the SMILES notation for 2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl acetate?
The canonical SMILES for 2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl acetate is CC(=O)OCC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC12.
What is the InChIKey of 2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl acetate?
The InChIKey is IKHWELMBUVKYHX-GNAUSZLLSA-N. The full InChI is InChI=1S/C22H21ClF2O6S/c1-13(26)29-10-8-19-16-12-31-21-18(25)7-6-17(24)20(21)22(16,9-11-30-19)32(27,28)15-4-2-14(23)3-5-15/h2-7,16,19H,8-12H2,1H3/t16?,19-,22-/m0/s1.
What are the key properties of 2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl acetate?
2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl acetate has a molecular weight of 486.92 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl acetate is sourced from PubChem (CID 70315103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).