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

C21H21ClF2O5S2 — CID 25165411

IUPAC(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(methylsulfonylmethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
SMILESCS(=O)(=O)C[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C21H21ClF2O5S2/c1-30(25,26)12-13-3-2-10-21(31(27,28)15-6-4-14(22)5-7-15)16(13)11-29-20-18(24)9-8-17(23)19(20)21/h4-9,13,16H,2-3,10-12H2,1H3/t13-,16-,21-/m0/s1
InChIKeyZJJHBEUWVIRWOJ-PCMMCCAGSA-N
MW490.98 g/mol
LogP4.14
Rot. Bonds4

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

(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(methylsulfonylmethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromene (PubChem CID 25165411) has the molecular formula C21H21ClF2O5S2 and a molecular weight of 490.98 g/mol. Its IUPAC name is (6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(methylsulfonylmethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromene.

Molecular Properties

Compound Name(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(methylsulfonylmethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
PubChem CID25165411
Molecular FormulaC21H21ClF2O5S2
Molecular Weight490.98 g/mol
Exact Mass490.05
IUPAC Name(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(methylsulfonylmethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
SMILESCS(=O)(=O)C[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C21H21ClF2O5S2/c1-30(25,26)12-13-3-2-10-21(31(27,28)15-6-4-14(22)5-7-15)16(13)11-29-20-18(24)9-8-17(23)19(20)21/h4-9,13,16H,2-3,10-12H2,1H3/t13-,16-,21-/m0/s1
InChIKeyZJJHBEUWVIRWOJ-PCMMCCAGSA-N
XLogP4.14
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.98
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(methylsulfonylmethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The IUPAC name of (6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(methylsulfonylmethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromene (CID 25165411) is (6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(methylsulfonylmethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromene.
What is the SMILES notation for (6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(methylsulfonylmethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The canonical SMILES for (6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(methylsulfonylmethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromene is CS(=O)(=O)C[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12.
What is the InChIKey of (6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(methylsulfonylmethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The InChIKey is ZJJHBEUWVIRWOJ-PCMMCCAGSA-N. The full InChI is InChI=1S/C21H21ClF2O5S2/c1-30(25,26)12-13-3-2-10-21(31(27,28)15-6-4-14(22)5-7-15)16(13)11-29-20-18(24)9-8-17(23)19(20)21/h4-9,13,16H,2-3,10-12H2,1H3/t13-,16-,21-/m0/s1.
What are the key properties of (6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(methylsulfonylmethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(methylsulfonylmethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromene has a molecular weight of 490.98 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(methylsulfonylmethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromene is sourced from PubChem (CID 25165411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).