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

C26H23ClF2O5S2 — CID 58950306

IUPAC(8R,10aS)-8-(benzenesulfonylmethyl)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
SMILESO=S(=O)(C[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC2C1)c1ccccc1
InChIInChI=1S/C26H23ClF2O5S2/c27-19-6-8-21(9-7-19)36(32,33)26-13-12-17(16-35(30,31)20-4-2-1-3-5-20)14-18(26)15-34-25-23(29)11-10-22(28)24(25)26/h1-11,17-18H,12-16H2/t17-,18?,26+/m1/s1
InChIKeyKWLGHJASJBZBPF-BHXRTPDVSA-N
MW553.05 g/mol
LogP5.57
Rot. Bonds5

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

(8R,10aS)-8-(benzenesulfonylmethyl)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene (PubChem CID 58950306) has the molecular formula C26H23ClF2O5S2 and a molecular weight of 553.05 g/mol. Its IUPAC name is (8R,10aS)-8-(benzenesulfonylmethyl)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene.

Molecular Properties

Compound Name(8R,10aS)-8-(benzenesulfonylmethyl)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
PubChem CID58950306
Molecular FormulaC26H23ClF2O5S2
Molecular Weight553.05 g/mol
Exact Mass552.06
IUPAC Name(8R,10aS)-8-(benzenesulfonylmethyl)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
SMILESO=S(=O)(C[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC2C1)c1ccccc1
InChIInChI=1S/C26H23ClF2O5S2/c27-19-6-8-21(9-7-19)36(32,33)26-13-12-17(16-35(30,31)20-4-2-1-3-5-20)14-18(26)15-34-25-23(29)11-10-22(28)24(25)26/h1-11,17-18H,12-16H2/t17-,18?,26+/m1/s1
InChIKeyKWLGHJASJBZBPF-BHXRTPDVSA-N
XLogP5.57
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.05
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8R,10aS)-8-(benzenesulfonylmethyl)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The IUPAC name of (8R,10aS)-8-(benzenesulfonylmethyl)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene (CID 58950306) is (8R,10aS)-8-(benzenesulfonylmethyl)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene.
What is the SMILES notation for (8R,10aS)-8-(benzenesulfonylmethyl)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The canonical SMILES for (8R,10aS)-8-(benzenesulfonylmethyl)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene is O=S(=O)(C[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC2C1)c1ccccc1.
What is the InChIKey of (8R,10aS)-8-(benzenesulfonylmethyl)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The InChIKey is KWLGHJASJBZBPF-BHXRTPDVSA-N. The full InChI is InChI=1S/C26H23ClF2O5S2/c27-19-6-8-21(9-7-19)36(32,33)26-13-12-17(16-35(30,31)20-4-2-1-3-5-20)14-18(26)15-34-25-23(29)11-10-22(28)24(25)26/h1-11,17-18H,12-16H2/t17-,18?,26+/m1/s1.
What are the key properties of (8R,10aS)-8-(benzenesulfonylmethyl)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
(8R,10aS)-8-(benzenesulfonylmethyl)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene has a molecular weight of 553.05 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,10aS)-8-(benzenesulfonylmethyl)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene is sourced from PubChem (CID 58950306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).