(6aR,8R,10aS)-1,4-difluoro-8-methoxy-10a-(4-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene

C21H22F2O4S — CID 163462179

IUPAC(6aR,8R,10aS)-1,4-difluoro-8-methoxy-10a-(4-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
SMILESCO[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(C)cc3)c3c(F)ccc(F)c3OC[C@H]2C1
InChIInChI=1S/C21H22F2O4S/c1-13-3-5-16(6-4-13)28(24,25)21-10-9-15(26-2)11-14(21)12-27-20-18(23)8-7-17(22)19(20)21/h3-8,14-15H,9-12H2,1-2H3/t14-,15-,21+/m1/s1
InChIKeyBPNUORLAUUHHHM-PZPWOCDFSA-N
MW408.47 g/mol
LogP4.15
Rot. Bonds3

About (6aR,8R,10aS)-1,4-difluoro-8-methoxy-10a-(4-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene

(6aR,8R,10aS)-1,4-difluoro-8-methoxy-10a-(4-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene (PubChem CID 163462179) has the molecular formula C21H22F2O4S and a molecular weight of 408.47 g/mol. Its IUPAC name is (6aR,8R,10aS)-1,4-difluoro-8-methoxy-10a-(4-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene.

Molecular Properties

Compound Name(6aR,8R,10aS)-1,4-difluoro-8-methoxy-10a-(4-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
PubChem CID163462179
Molecular FormulaC21H22F2O4S
Molecular Weight408.47 g/mol
Exact Mass408.12
IUPAC Name(6aR,8R,10aS)-1,4-difluoro-8-methoxy-10a-(4-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
SMILESCO[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(C)cc3)c3c(F)ccc(F)c3OC[C@H]2C1
InChIInChI=1S/C21H22F2O4S/c1-13-3-5-16(6-4-13)28(24,25)21-10-9-15(26-2)11-14(21)12-27-20-18(23)8-7-17(22)19(20)21/h3-8,14-15H,9-12H2,1-2H3/t14-,15-,21+/m1/s1
InChIKeyBPNUORLAUUHHHM-PZPWOCDFSA-N
XLogP4.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6aR,8R,10aS)-1,4-difluoro-8-methoxy-10a-(4-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene with MolForge

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Related Compounds

[10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] acetate
CID 67006175
[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanol;[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methyl 4-methylbenzenesulfonate
CID 159465807
10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-prop-2-enoxy-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 67006734
[(10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanol;ethane
CID 143514164
(6aR,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol
CID 58950328
(8R,10aS)-8-(benzenesulfonylmethyl)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 58950306
N-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]-2-methoxyacetamide
CID 58950085
(6aR,8R,10aS)-1,4-difluoro-10a-(4-isocyanophenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol
CID 58950326
(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-N-(2-methylpropyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-amine
CID 70907408
[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methyl N-methylcarbamate
CID 58950437
(6aR,8R,10aS)-1,4-difluoro-8-(2-methylsulfonylethyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 161357769
(10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-chromeno[3,4-c]pyridin-3-amine
CID 143513879

Frequently Asked Questions

What is the IUPAC name of (6aR,8R,10aS)-1,4-difluoro-8-methoxy-10a-(4-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The IUPAC name of (6aR,8R,10aS)-1,4-difluoro-8-methoxy-10a-(4-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene (CID 163462179) is (6aR,8R,10aS)-1,4-difluoro-8-methoxy-10a-(4-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene.
What is the SMILES notation for (6aR,8R,10aS)-1,4-difluoro-8-methoxy-10a-(4-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The canonical SMILES for (6aR,8R,10aS)-1,4-difluoro-8-methoxy-10a-(4-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene is CO[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(C)cc3)c3c(F)ccc(F)c3OC[C@H]2C1.
What is the InChIKey of (6aR,8R,10aS)-1,4-difluoro-8-methoxy-10a-(4-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The InChIKey is BPNUORLAUUHHHM-PZPWOCDFSA-N. The full InChI is InChI=1S/C21H22F2O4S/c1-13-3-5-16(6-4-13)28(24,25)21-10-9-15(26-2)11-14(21)12-27-20-18(23)8-7-17(22)19(20)21/h3-8,14-15H,9-12H2,1-2H3/t14-,15-,21+/m1/s1.
What are the key properties of (6aR,8R,10aS)-1,4-difluoro-8-methoxy-10a-(4-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
(6aR,8R,10aS)-1,4-difluoro-8-methoxy-10a-(4-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene has a molecular weight of 408.47 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,8R,10aS)-1,4-difluoro-8-methoxy-10a-(4-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene is sourced from PubChem (CID 163462179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).