(7S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluorospiro[6a,8,9,10-tetrahydro-6H-benzo[c]chromene-7,3'-oxolane]-2'-one

C22H19ClF2O5S — CID 144636270

IUPAC(7S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluorospiro[6a,8,9,10-tetrahydro-6H-benzo[c]chromene-7,3'-oxolane]-2'-one
SMILESO=C1OCC[C@]12CCC[C@@]1(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC21
InChIInChI=1S/C22H19ClF2O5S/c23-13-2-4-14(5-3-13)31(27,28)22-9-1-8-21(10-11-29-20(21)26)17(22)12-30-19-16(25)7-6-15(24)18(19)22/h2-7,17H,1,8-12H2/t17?,21-,22-/m0/s1
InChIKeyAZSDCDNUQDIYHT-VNQANMTISA-N
MW468.91 g/mol
LogP4.41
Rot. Bonds2

About (7S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluorospiro[6a,8,9,10-tetrahydro-6H-benzo[c]chromene-7,3'-oxolane]-2'-one

(7S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluorospiro[6a,8,9,10-tetrahydro-6H-benzo[c]chromene-7,3'-oxolane]-2'-one (PubChem CID 144636270) has the molecular formula C22H19ClF2O5S and a molecular weight of 468.91 g/mol. Its IUPAC name is (7S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluorospiro[6a,8,9,10-tetrahydro-6H-benzo[c]chromene-7,3'-oxolane]-2'-one.

Molecular Properties

Compound Name(7S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluorospiro[6a,8,9,10-tetrahydro-6H-benzo[c]chromene-7,3'-oxolane]-2'-one
PubChem CID144636270
Molecular FormulaC22H19ClF2O5S
Molecular Weight468.91 g/mol
Exact Mass468.06
IUPAC Name(7S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluorospiro[6a,8,9,10-tetrahydro-6H-benzo[c]chromene-7,3'-oxolane]-2'-one
SMILESO=C1OCC[C@]12CCC[C@@]1(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC21
InChIInChI=1S/C22H19ClF2O5S/c23-13-2-4-14(5-3-13)31(27,28)22-9-1-8-21(10-11-29-20(21)26)17(22)12-30-19-16(25)7-6-15(24)18(19)22/h2-7,17H,1,8-12H2/t17?,21-,22-/m0/s1
InChIKeyAZSDCDNUQDIYHT-VNQANMTISA-N
XLogP4.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.91
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (7S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluorospiro[6a,8,9,10-tetrahydro-6H-benzo[c]chromene-7,3'-oxolane]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluorospiro[6a,8,9,10-tetrahydro-6H-benzo[c]chromene-7,3'-oxolane]-2'-one?
The IUPAC name of (7S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluorospiro[6a,8,9,10-tetrahydro-6H-benzo[c]chromene-7,3'-oxolane]-2'-one (CID 144636270) is (7S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluorospiro[6a,8,9,10-tetrahydro-6H-benzo[c]chromene-7,3'-oxolane]-2'-one.
What is the SMILES notation for (7S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluorospiro[6a,8,9,10-tetrahydro-6H-benzo[c]chromene-7,3'-oxolane]-2'-one?
The canonical SMILES for (7S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluorospiro[6a,8,9,10-tetrahydro-6H-benzo[c]chromene-7,3'-oxolane]-2'-one is O=C1OCC[C@]12CCC[C@@]1(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC21.
What is the InChIKey of (7S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluorospiro[6a,8,9,10-tetrahydro-6H-benzo[c]chromene-7,3'-oxolane]-2'-one?
The InChIKey is AZSDCDNUQDIYHT-VNQANMTISA-N. The full InChI is InChI=1S/C22H19ClF2O5S/c23-13-2-4-14(5-3-13)31(27,28)22-9-1-8-21(10-11-29-20(21)26)17(22)12-30-19-16(25)7-6-15(24)18(19)22/h2-7,17H,1,8-12H2/t17?,21-,22-/m0/s1.
What are the key properties of (7S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluorospiro[6a,8,9,10-tetrahydro-6H-benzo[c]chromene-7,3'-oxolane]-2'-one?
(7S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluorospiro[6a,8,9,10-tetrahydro-6H-benzo[c]chromene-7,3'-oxolane]-2'-one has a molecular weight of 468.91 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluorospiro[6a,8,9,10-tetrahydro-6H-benzo[c]chromene-7,3'-oxolane]-2'-one is sourced from PubChem (CID 144636270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).