(6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-[2-(trifluoromethylsulfonyl)ethyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene

C22H20ClF5O5S2 — CID 25165412

IUPAC(6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-[2-(trifluoromethylsulfonyl)ethyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
SMILESO=S(=O)(CC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C(F)(F)F
InChIInChI=1S/C22H20ClF5O5S2/c23-14-3-5-15(6-4-14)35(31,32)21-10-1-2-13(9-11-34(29,30)22(26,27)28)16(21)12-33-20-18(25)8-7-17(24)19(20)21/h3-8,13,16H,1-2,9-12H2/t13-,16-,21-/m0/s1
InChIKeyDEYJHEVWVMRRNU-PCMMCCAGSA-N
MW558.97 g/mol
LogP5.42
Rot. Bonds5

About (6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-[2-(trifluoromethylsulfonyl)ethyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene

(6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-[2-(trifluoromethylsulfonyl)ethyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene (PubChem CID 25165412) has the molecular formula C22H20ClF5O5S2 and a molecular weight of 558.97 g/mol. Its IUPAC name is (6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-[2-(trifluoromethylsulfonyl)ethyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene.

Molecular Properties

Compound Name(6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-[2-(trifluoromethylsulfonyl)ethyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
PubChem CID25165412
Molecular FormulaC22H20ClF5O5S2
Molecular Weight558.97 g/mol
Exact Mass558.04
IUPAC Name(6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-[2-(trifluoromethylsulfonyl)ethyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
SMILESO=S(=O)(CC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C(F)(F)F
InChIInChI=1S/C22H20ClF5O5S2/c23-14-3-5-15(6-4-14)35(31,32)21-10-1-2-13(9-11-34(29,30)22(26,27)28)16(21)12-33-20-18(25)8-7-17(24)19(20)21/h3-8,13,16H,1-2,9-12H2/t13-,16-,21-/m0/s1
InChIKeyDEYJHEVWVMRRNU-PCMMCCAGSA-N
XLogP5.42
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.97
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-[2-(trifluoromethylsulfonyl)ethyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene with MolForge

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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
[(7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methanol
CID 70316175
(6aS,7R,10aR)-1,4-difluoro-7-(3-methylsulfonylpropyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 143744200
[(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl carbonochloridate
CID 58950467
N-[[(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide
CID 58950353
N-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclobutanesulfonamide
CID 46890870
1-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-3-ethylurea
CID 58950178
N-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-1,1,1-trifluoromethanesulfonamide
CID 46871758
4-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]butan-2-one
CID 70315383
(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
(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-methyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 167190868
[(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methanamine
CID 58950282

Frequently Asked Questions

What is the IUPAC name of (6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-[2-(trifluoromethylsulfonyl)ethyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The IUPAC name of (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) is (6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-[2-(trifluoromethylsulfonyl)ethyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene.
What is the SMILES notation for (6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-[2-(trifluoromethylsulfonyl)ethyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The canonical SMILES for (6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-[2-(trifluoromethylsulfonyl)ethyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene is O=S(=O)(CC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C(F)(F)F.
What is the InChIKey of (6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-[2-(trifluoromethylsulfonyl)ethyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The InChIKey is DEYJHEVWVMRRNU-PCMMCCAGSA-N. The full InChI is InChI=1S/C22H20ClF5O5S2/c23-14-3-5-15(6-4-14)35(31,32)21-10-1-2-13(9-11-34(29,30)22(26,27)28)16(21)12-33-20-18(25)8-7-17(24)19(20)21/h3-8,13,16H,1-2,9-12H2/t13-,16-,21-/m0/s1.
What are the key properties of (6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-[2-(trifluoromethylsulfonyl)ethyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
(6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-[2-(trifluoromethylsulfonyl)ethyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene has a molecular weight of 558.97 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-[2-(trifluoromethylsulfonyl)ethyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene is sourced from PubChem (CID 25165412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).