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

C18H15ClF2O3S2 — CID 58950079

IUPAC(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-thiopyrano[2,3-c]chromene
SMILESO=S(=O)(c1ccc(Cl)cc1)[C@]12CCCS[C@H]1COc1c(F)ccc(F)c12
InChIInChI=1S/C18H15ClF2O3S2/c19-11-2-4-12(5-3-11)26(22,23)18-8-1-9-25-15(18)10-24-17-14(21)7-6-13(20)16(17)18/h2-7,15H,1,8-10H2/t15-,18+/m0/s1
InChIKeySPSYUFPAQUECLN-MAUKXSAKSA-N
MW416.90 g/mol
LogP4.58
Rot. Bonds2

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

(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-thiopyrano[2,3-c]chromene (PubChem CID 58950079) has the molecular formula C18H15ClF2O3S2 and a molecular weight of 416.90 g/mol. Its IUPAC name is (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-thiopyrano[2,3-c]chromene.

Molecular Properties

Compound Name(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-thiopyrano[2,3-c]chromene
PubChem CID58950079
Molecular FormulaC18H15ClF2O3S2
Molecular Weight416.90 g/mol
Exact Mass416.01
IUPAC Name(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-thiopyrano[2,3-c]chromene
SMILESO=S(=O)(c1ccc(Cl)cc1)[C@]12CCCS[C@H]1COc1c(F)ccc(F)c12
InChIInChI=1S/C18H15ClF2O3S2/c19-11-2-4-12(5-3-11)26(22,23)18-8-1-9-25-15(18)10-24-17-14(21)7-6-13(20)16(17)18/h2-7,15H,1,8-10H2/t15-,18+/m0/s1
InChIKeySPSYUFPAQUECLN-MAUKXSAKSA-N
XLogP4.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.90
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6aR,7R,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-ol
CID 67005784
[(6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-7-yl]methanol
CID 118478848
(6aR,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol
CID 58950328
(7S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluorospiro[6a,8,9,10-tetrahydro-6H-benzo[c]chromene-7,3'-oxolane]-2'-one
CID 144636270
1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2,2,2-trifluoroethanone
CID 58950100
(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-methyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 167190868
(10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-chromeno[3,4-c]pyridin-3-amine
CID 143513879
[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-(3-chlorothiophen-2-yl)methanone
CID 58950351
(6aR,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(hydroxymethyl)-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-ol
CID 58950160
(8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-ol
CID 143513899
(6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-[2-(trifluoromethylsulfonyl)ethyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 25165412
[(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl carbonochloridate
CID 58950467

Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-thiopyrano[2,3-c]chromene?
The IUPAC name of (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-thiopyrano[2,3-c]chromene (CID 58950079) is (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-thiopyrano[2,3-c]chromene.
What is the SMILES notation for (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-thiopyrano[2,3-c]chromene?
The canonical SMILES for (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-thiopyrano[2,3-c]chromene is O=S(=O)(c1ccc(Cl)cc1)[C@]12CCCS[C@H]1COc1c(F)ccc(F)c12.
What is the InChIKey of (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-thiopyrano[2,3-c]chromene?
The InChIKey is SPSYUFPAQUECLN-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H15ClF2O3S2/c19-11-2-4-12(5-3-11)26(22,23)18-8-1-9-25-15(18)10-24-17-14(21)7-6-13(20)16(17)18/h2-7,15H,1,8-10H2/t15-,18+/m0/s1.
What are the key properties of (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-thiopyrano[2,3-c]chromene?
(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-thiopyrano[2,3-c]chromene has a molecular weight of 416.90 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-thiopyrano[2,3-c]chromene is sourced from PubChem (CID 58950079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).