(1S,2S,11R,12R)-11-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one

C18H11F9O4S — CID 10553239

IUPAC(1S,2S,11R,12R)-11-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one
SMILESO=C1Oc2ccccc2[C@@H]2[C@@H]3C=C[C@@H](C3)[C@]12S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H11F9O4S/c19-15(20,17(23,24)25)16(21,22)18(26,27)32(29,30)14-9-6-5-8(7-9)12(14)10-3-1-2-4-11(10)31-13(14)28/h1-6,8-9,12H,7H2/t8-,9+,12+,14-/m1/s1
InChIKeyDURZSOPGVVFLQK-VILIVFPASA-N
MW494.33 g/mol
LogP4.47
Rot. Bonds4

About (1S,2S,11R,12R)-11-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one

(1S,2S,11R,12R)-11-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one (PubChem CID 10553239) has the molecular formula C18H11F9O4S and a molecular weight of 494.33 g/mol. Its IUPAC name is (1S,2S,11R,12R)-11-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one.

Molecular Properties

Compound Name(1S,2S,11R,12R)-11-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one
PubChem CID10553239
Molecular FormulaC18H11F9O4S
Molecular Weight494.33 g/mol
Exact Mass494.02
IUPAC Name(1S,2S,11R,12R)-11-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one
SMILESO=C1Oc2ccccc2[C@@H]2[C@@H]3C=C[C@@H](C3)[C@]12S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H11F9O4S/c19-15(20,17(23,24)25)16(21,22)18(26,27)32(29,30)14-9-6-5-8(7-9)12(14)10-3-1-2-4-11(10)31-13(14)28/h1-6,8-9,12H,7H2/t8-,9+,12+,14-/m1/s1
InChIKeyDURZSOPGVVFLQK-VILIVFPASA-N
XLogP4.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.33
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (1S,2S,11R,12R)-11-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one with MolForge

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Related Compounds

(1R,3aS,9bR)-1-(difluoromethyl)-2-methylene-3a-(phenylsulfonyl)-2,3,3a,9b-tetrahydrocyclopenta[c]chromen-4(1H)-one
CID 145453071
(1R,3aS,9bR)-2-methylene-1-(perfluorophenyl)-3a-(phenylsulfonyl)-2,3,3a,9b-tetrahydrocyclopenta[c]chromen-4(1H)-one
CID 145453106
(1R,3aS,9bR)-2-methylene-3a-(phenylsulfonyl)-1-(trifluoromethyl)-2,3,3a,9b-tetrahydrocyclopenta[c]chromen-4(1H)-one
CID 145453109
(1R,3aS,9bR)-2-methylene-3a-(phenylsulfonyl)-1-(2,4,6-trifluorophenyl)-2,3,3a,9b-tetrahydrocyclopenta[c]chromen-4(1H)-one
CID 145453117
3-benzylsulfonyl-4-(4-fluorophenyl)-3-prop-2-enyl-4H-chromen-2-one
CID 176012527
(1S,2S,11R,12R)-11-(trifluoromethylsulfonyl)-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one
CID 10569434
3-Benzylsulfonyl-4-methyl-3,4-dihydrochromen-2-one
CID 176012533
(1S,3S,12R,16R)-16,19,19-trimethyl-10-oxa-14-thiapentacyclo[14.2.1.02,15.03,12.04,9]nonadeca-2(15),4,6,8-tetraen-11-one
CID 15472391
(1S,3S,12S,16R)-16,19,19-trimethyl-10-oxa-14-thiapentacyclo[14.2.1.02,15.03,12.04,9]nonadeca-2(15),4,6,8-tetraen-11-one
CID 15472392
(1S,3S,12S,16R)-13,13,16,19,19-pentamethyl-10-oxa-14-thiapentacyclo[14.2.1.02,15.03,12.04,9]nonadeca-2(15),4,6,8-tetraen-11-one
CID 102240478
(1S,3S,12S,13S,16R)-13,16,19,19-tetramethyl-10-oxa-14-thiapentacyclo[14.2.1.02,15.03,12.04,9]nonadeca-2(15),4,6,8-tetraen-11-one
CID 102240480
(1S,3S,12R,16R)-13,13,16,19,19-pentamethyl-10-oxa-14-thiapentacyclo[14.2.1.02,15.03,12.04,9]nonadeca-2(15),4,6,8-tetraen-11-one
CID 102240488

Frequently Asked Questions

What is the IUPAC name of (1S,2S,11R,12R)-11-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one?
The IUPAC name of (1S,2S,11R,12R)-11-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one (CID 10553239) is (1S,2S,11R,12R)-11-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one.
What is the SMILES notation for (1S,2S,11R,12R)-11-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one?
The canonical SMILES for (1S,2S,11R,12R)-11-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one is O=C1Oc2ccccc2[C@@H]2[C@@H]3C=C[C@@H](C3)[C@]12S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (1S,2S,11R,12R)-11-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one?
The InChIKey is DURZSOPGVVFLQK-VILIVFPASA-N. The full InChI is InChI=1S/C18H11F9O4S/c19-15(20,17(23,24)25)16(21,22)18(26,27)32(29,30)14-9-6-5-8(7-9)12(14)10-3-1-2-4-11(10)31-13(14)28/h1-6,8-9,12H,7H2/t8-,9+,12+,14-/m1/s1.
What are the key properties of (1S,2S,11R,12R)-11-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one?
(1S,2S,11R,12R)-11-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one has a molecular weight of 494.33 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,11R,12R)-11-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one is sourced from PubChem (CID 10553239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).