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

C21H19ClF2O5S — CID 58950106

IUPACmethyl (7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene-7-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC12
InChIInChI=1S/C21H19ClF2O5S/c1-28-20(25)14-3-2-10-21(30(26,27)13-6-4-12(22)5-7-13)15(14)11-29-19-17(24)9-8-16(23)18(19)21/h4-9,14-15H,2-3,10-11H2,1H3/t14-,15?,21+/m1/s1
InChIKeyUOVTUNNGMVMYFJ-PVPPDSJLSA-N
MW456.89 g/mol
LogP4.27
Rot. Bonds3

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

methyl (7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene-7-carboxylate (PubChem CID 58950106) has the molecular formula C21H19ClF2O5S and a molecular weight of 456.89 g/mol. Its IUPAC name is methyl (7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene-7-carboxylate.

Molecular Properties

Compound Namemethyl (7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene-7-carboxylate
PubChem CID58950106
Molecular FormulaC21H19ClF2O5S
Molecular Weight456.89 g/mol
Exact Mass456.06
IUPAC Namemethyl (7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene-7-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC12
InChIInChI=1S/C21H19ClF2O5S/c1-28-20(25)14-3-2-10-21(30(26,27)13-6-4-12(22)5-7-13)15(14)11-29-19-17(24)9-8-16(23)18(19)21/h4-9,14-15H,2-3,10-11H2,1H3/t14-,15?,21+/m1/s1
InChIKeyUOVTUNNGMVMYFJ-PVPPDSJLSA-N
XLogP4.27
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.89
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene-7-carboxylate?
The IUPAC name of methyl (7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene-7-carboxylate (CID 58950106) is methyl (7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene-7-carboxylate.
What is the SMILES notation for methyl (7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene-7-carboxylate?
The canonical SMILES for methyl (7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene-7-carboxylate is COC(=O)[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC12.
What is the InChIKey of methyl (7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene-7-carboxylate?
The InChIKey is UOVTUNNGMVMYFJ-PVPPDSJLSA-N. The full InChI is InChI=1S/C21H19ClF2O5S/c1-28-20(25)14-3-2-10-21(30(26,27)13-6-4-12(22)5-7-13)15(14)11-29-19-17(24)9-8-16(23)18(19)21/h4-9,14-15H,2-3,10-11H2,1H3/t14-,15?,21+/m1/s1.
What are the key properties of methyl (7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene-7-carboxylate?
methyl (7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene-7-carboxylate has a molecular weight of 456.89 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene-7-carboxylate is sourced from PubChem (CID 58950106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).