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

C19H17ClF2O4S — CID 167190868

IUPAC(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-methyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
SMILESC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC12
InChIInChI=1S/C19H17ClF2O4S/c1-11-14-10-26-18-16(22)7-6-15(21)17(18)19(14,8-9-25-11)27(23,24)13-4-2-12(20)3-5-13/h2-7,11,14H,8-10H2,1H3/t11-,14?,19-/m0/s1
InChIKeyMWNPLWUOGZNJFU-TYOABCSZSA-N
MW414.86 g/mol
LogP4.10
Rot. Bonds2

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

(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-methyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene (PubChem CID 167190868) has the molecular formula C19H17ClF2O4S and a molecular weight of 414.86 g/mol. Its IUPAC name is (4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-methyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene.

Molecular Properties

Compound Name(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-methyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
PubChem CID167190868
Molecular FormulaC19H17ClF2O4S
Molecular Weight414.86 g/mol
Exact Mass414.05
IUPAC Name(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-methyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
SMILESC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC12
InChIInChI=1S/C19H17ClF2O4S/c1-11-14-10-26-18-16(22)7-6-15(21)17(18)19(14,8-9-25-11)27(23,24)13-4-2-12(20)3-5-13/h2-7,11,14H,8-10H2,1H3/t11-,14?,19-/m0/s1
InChIKeyMWNPLWUOGZNJFU-TYOABCSZSA-N
XLogP4.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.86
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-methyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene?
The IUPAC name of (4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-methyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene (CID 167190868) is (4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-methyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene.
What is the SMILES notation for (4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-methyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene?
The canonical SMILES for (4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-methyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene is C[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC12.
What is the InChIKey of (4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-methyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene?
The InChIKey is MWNPLWUOGZNJFU-TYOABCSZSA-N. The full InChI is InChI=1S/C19H17ClF2O4S/c1-11-14-10-26-18-16(22)7-6-15(21)17(18)19(14,8-9-25-11)27(23,24)13-4-2-12(20)3-5-13/h2-7,11,14H,8-10H2,1H3/t11-,14?,19-/m0/s1.
What are the key properties of (4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-methyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene?
(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-methyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene has a molecular weight of 414.86 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-methyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene is sourced from PubChem (CID 167190868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).