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

C24H25ClF2O5S — CID 58950109

IUPACtert-butyl (7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene-7-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC12
InChIInChI=1S/C24H25ClF2O5S/c1-23(2,3)32-22(28)16-5-4-12-24(33(29,30)15-8-6-14(25)7-9-15)17(16)13-31-21-19(27)11-10-18(26)20(21)24/h6-11,16-17H,4-5,12-13H2,1-3H3/t16-,17?,24+/m1/s1
InChIKeyGPVOGLBDRIAEQT-PQXMGZSVSA-N
MW498.98 g/mol
LogP5.44
Rot. Bonds3

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

tert-butyl (7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene-7-carboxylate (PubChem CID 58950109) has the molecular formula C24H25ClF2O5S and a molecular weight of 498.98 g/mol. Its IUPAC name is tert-butyl (7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene-7-carboxylate
PubChem CID58950109
Molecular FormulaC24H25ClF2O5S
Molecular Weight498.98 g/mol
Exact Mass498.11
IUPAC Nametert-butyl (7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene-7-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC12
InChIInChI=1S/C24H25ClF2O5S/c1-23(2,3)32-22(28)16-5-4-12-24(33(29,30)15-8-6-14(25)7-9-15)17(16)13-31-21-19(27)11-10-18(26)20(21)24/h6-11,16-17H,4-5,12-13H2,1-3H3/t16-,17?,24+/m1/s1
InChIKeyGPVOGLBDRIAEQT-PQXMGZSVSA-N
XLogP5.44
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.98
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene-7-carboxylate?
The IUPAC name of tert-butyl (7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene-7-carboxylate (CID 58950109) is tert-butyl (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 tert-butyl (7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene-7-carboxylate?
The canonical SMILES for tert-butyl (7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene-7-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC12.
What is the InChIKey of tert-butyl (7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene-7-carboxylate?
The InChIKey is GPVOGLBDRIAEQT-PQXMGZSVSA-N. The full InChI is InChI=1S/C24H25ClF2O5S/c1-23(2,3)32-22(28)16-5-4-12-24(33(29,30)15-8-6-14(25)7-9-15)17(16)13-31-21-19(27)11-10-18(26)20(21)24/h6-11,16-17H,4-5,12-13H2,1-3H3/t16-,17?,24+/m1/s1.
What are the key properties of tert-butyl (7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene-7-carboxylate?
tert-butyl (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 498.98 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (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 58950109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).