(4R,4aR,10bR)-10b-(4-chlorophenyl)sulfonyl-4-cyclopropyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene

C21H19ClF2O4S — CID 58950144

IUPAC(4R,4aR,10bR)-10b-(4-chlorophenyl)sulfonyl-4-cyclopropyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
SMILESO=S(=O)(c1ccc(Cl)cc1)[C@]12CCO[C@H](C3CC3)[C@H]1COc1c(F)ccc(F)c12
InChIInChI=1S/C21H19ClF2O4S/c22-13-3-5-14(6-4-13)29(25,26)21-9-10-27-19(12-1-2-12)15(21)11-28-20-17(24)8-7-16(23)18(20)21/h3-8,12,15,19H,1-2,9-11H2/t15-,19-,21-/m1/s1
InChIKeyDSCKZDSMZGVXML-QFIXIFRTSA-N
MW440.90 g/mol
LogP4.49
Rot. Bonds3

About (4R,4aR,10bR)-10b-(4-chlorophenyl)sulfonyl-4-cyclopropyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene

(4R,4aR,10bR)-10b-(4-chlorophenyl)sulfonyl-4-cyclopropyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene (PubChem CID 58950144) has the molecular formula C21H19ClF2O4S and a molecular weight of 440.90 g/mol. Its IUPAC name is (4R,4aR,10bR)-10b-(4-chlorophenyl)sulfonyl-4-cyclopropyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene.

Molecular Properties

Compound Name(4R,4aR,10bR)-10b-(4-chlorophenyl)sulfonyl-4-cyclopropyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
PubChem CID58950144
Molecular FormulaC21H19ClF2O4S
Molecular Weight440.90 g/mol
Exact Mass440.07
IUPAC Name(4R,4aR,10bR)-10b-(4-chlorophenyl)sulfonyl-4-cyclopropyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
SMILESO=S(=O)(c1ccc(Cl)cc1)[C@]12CCO[C@H](C3CC3)[C@H]1COc1c(F)ccc(F)c12
InChIInChI=1S/C21H19ClF2O4S/c22-13-3-5-14(6-4-13)29(25,26)21-9-10-27-19(12-1-2-12)15(21)11-28-20-17(24)8-7-16(23)18(20)21/h3-8,12,15,19H,1-2,9-11H2/t15-,19-,21-/m1/s1
InChIKeyDSCKZDSMZGVXML-QFIXIFRTSA-N
XLogP4.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.90
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R,4aR,10bR)-10b-(4-chlorophenyl)sulfonyl-4-cyclopropyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,10bR)-10b-(4-chlorophenyl)sulfonyl-4-cyclopropyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene?
The IUPAC name of (4R,4aR,10bR)-10b-(4-chlorophenyl)sulfonyl-4-cyclopropyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene (CID 58950144) is (4R,4aR,10bR)-10b-(4-chlorophenyl)sulfonyl-4-cyclopropyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene.
What is the SMILES notation for (4R,4aR,10bR)-10b-(4-chlorophenyl)sulfonyl-4-cyclopropyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene?
The canonical SMILES for (4R,4aR,10bR)-10b-(4-chlorophenyl)sulfonyl-4-cyclopropyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene is O=S(=O)(c1ccc(Cl)cc1)[C@]12CCO[C@H](C3CC3)[C@H]1COc1c(F)ccc(F)c12.
What is the InChIKey of (4R,4aR,10bR)-10b-(4-chlorophenyl)sulfonyl-4-cyclopropyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene?
The InChIKey is DSCKZDSMZGVXML-QFIXIFRTSA-N. The full InChI is InChI=1S/C21H19ClF2O4S/c22-13-3-5-14(6-4-13)29(25,26)21-9-10-27-19(12-1-2-12)15(21)11-28-20-17(24)8-7-16(23)18(20)21/h3-8,12,15,19H,1-2,9-11H2/t15-,19-,21-/m1/s1.
What are the key properties of (4R,4aR,10bR)-10b-(4-chlorophenyl)sulfonyl-4-cyclopropyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene?
(4R,4aR,10bR)-10b-(4-chlorophenyl)sulfonyl-4-cyclopropyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene has a molecular weight of 440.90 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,10bR)-10b-(4-chlorophenyl)sulfonyl-4-cyclopropyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene is sourced from PubChem (CID 58950144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).