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

C26H23ClF2O3S2 — CID 58950290

IUPAC(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(phenylsulfanylmethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
SMILESO=S(=O)(c1ccc(Cl)cc1)[C@@]12CC[C@@H](CSc3ccccc3)C[C@@H]1COc1c(F)ccc(F)c12
InChIInChI=1S/C26H23ClF2O3S2/c27-19-6-8-21(9-7-19)34(30,31)26-13-12-17(16-33-20-4-2-1-3-5-20)14-18(26)15-32-25-23(29)11-10-22(28)24(25)26/h1-11,17-18H,12-16H2/t17-,18-,26+/m1/s1
InChIKeyPWBCTCJQEDEPNW-KABRZNFWSA-N
MW521.05 g/mol
LogP6.89
Rot. Bonds5

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

(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(phenylsulfanylmethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromene (PubChem CID 58950290) has the molecular formula C26H23ClF2O3S2 and a molecular weight of 521.05 g/mol. Its IUPAC name is (6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(phenylsulfanylmethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromene.

Molecular Properties

Compound Name(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(phenylsulfanylmethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
PubChem CID58950290
Molecular FormulaC26H23ClF2O3S2
Molecular Weight521.05 g/mol
Exact Mass520.07
IUPAC Name(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(phenylsulfanylmethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
SMILESO=S(=O)(c1ccc(Cl)cc1)[C@@]12CC[C@@H](CSc3ccccc3)C[C@@H]1COc1c(F)ccc(F)c12
InChIInChI=1S/C26H23ClF2O3S2/c27-19-6-8-21(9-7-19)34(30,31)26-13-12-17(16-33-20-4-2-1-3-5-20)14-18(26)15-32-25-23(29)11-10-22(28)24(25)26/h1-11,17-18H,12-16H2/t17-,18-,26+/m1/s1
InChIKeyPWBCTCJQEDEPNW-KABRZNFWSA-N
XLogP6.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.05
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(phenylsulfanylmethyl)-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,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(phenylsulfanylmethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The IUPAC name of (6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(phenylsulfanylmethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromene (CID 58950290) is (6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(phenylsulfanylmethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromene.
What is the SMILES notation for (6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(phenylsulfanylmethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The canonical SMILES for (6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(phenylsulfanylmethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromene is O=S(=O)(c1ccc(Cl)cc1)[C@@]12CC[C@@H](CSc3ccccc3)C[C@@H]1COc1c(F)ccc(F)c12.
What is the InChIKey of (6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(phenylsulfanylmethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The InChIKey is PWBCTCJQEDEPNW-KABRZNFWSA-N. The full InChI is InChI=1S/C26H23ClF2O3S2/c27-19-6-8-21(9-7-19)34(30,31)26-13-12-17(16-33-20-4-2-1-3-5-20)14-18(26)15-32-25-23(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 (6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(phenylsulfanylmethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(phenylsulfanylmethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromene has a molecular weight of 521.05 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(phenylsulfanylmethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromene is sourced from PubChem (CID 58950290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).