[(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

C47H44Cl2F4O10S3 — CID 159465807

About [(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

[(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 (PubChem CID 159465807) has the molecular formula C47H44Cl2F4O10S3 and a molecular weight of 1011.96 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 159465807
• Molecular Formula: C47H44Cl2F4O10S3
• Molecular Weight: 1011.96 g/mol
• Exact Mass: 1010.14
• IUPAC Name: [(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
• SMILES: Cc1ccc(S(=O)(=O)OC[C@@H]2CC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@H]3C2)cc1.O=S(=O)(c1ccc(Cl)cc1)[C@@]12CC[C@@H](CO)C[C@@H]1COc1c(F)ccc(F)c12
• InChI: InChI=1S/C27H25ClF2O6S2.C20H19ClF2O4S/c1-17-2-6-22(7-3-17)38(33,34)36-15-18-12-13-27(37(31,32)21-8-4-20(28)5-9-21)19(14-18)16-35-26-24(30)11-10-23(29)25(26)27;21-14-1-3-15(4-2-14)28(25,26)20-8-7-12(10-24)9-13(20)11-27-19-17(23)6-5-16(22)18(19)20/h2-11,18-19H,12-16H2,1H3;1-6,12-13,24H,7-11H2/t18-,19-,27+;12-,13-,20+/m11/s1
• InChIKey: LVDWJJHPHBSNBC-SQLBYDLUSA-N
• XLogP: 9.90
• TPSA: 150.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.96
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is Cc1ccc(S(=O)(=O)OC[C@@H]2CC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@H]3C2)cc1.O=S(=O)(c1ccc(Cl)cc1)[C@@]12CC[C@@H](CO)C[C@@H]1COc1c(F)ccc(F)c12.

What is the InChIKey of [(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?

The InChIKey is LVDWJJHPHBSNBC-SQLBYDLUSA-N. The full InChI is InChI=1S/C27H25ClF2O6S2.C20H19ClF2O4S/c1-17-2-6-22(7-3-17)38(33,34)36-15-18-12-13-27(37(31,32)21-8-4-20(28)5-9-21)19(14-18)16-35-26-24(30)11-10-23(29)25(26)27;21-14-1-3-15(4-2-14)28(25,26)20-8-7-12(10-24)9-13(20)11-27-19-17(23)6-5-16(22)18(19)20/h2-11,18-19H,12-16H2,1H3;1-6,12-13,24H,7-11H2/t18-,19-,27+;12-,13-,20+/m11/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 1011.96 g/mol, XLogP of 9.90, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 159465807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).