(1R,3aS,9bR)-3a-(benzenesulfonyl)-2-methylidene-1-(2,3,4,5,6-pentafluorophenyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one

C25H15F5O4S — CID 145453106

IUPAC(1R,3aS,9bR)-3a-(benzenesulfonyl)-2-methylidene-1-(2,3,4,5,6-pentafluorophenyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESC=C1C[C@@]2(S(=O)(=O)c3ccccc3)C(=O)Oc3ccccc3[C@H]2[C@H]1c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H15F5O4S/c1-12-11-25(35(32,33)13-7-3-2-4-8-13)18(14-9-5-6-10-15(14)34-24(25)31)16(12)17-19(26)21(28)23(30)22(29)20(17)27/h2-10,16,18H,1,11H2/t16-,18+,25+/m1/s1
InChIKeyFWGSYKSPOBVYGX-QDKQFYOWSA-N
MW506.45 g/mol
LogP5.34
Rot. Bonds3

About (1R,3aS,9bR)-3a-(benzenesulfonyl)-2-methylidene-1-(2,3,4,5,6-pentafluorophenyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one

(1R,3aS,9bR)-3a-(benzenesulfonyl)-2-methylidene-1-(2,3,4,5,6-pentafluorophenyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one (PubChem CID 145453106) has the molecular formula C25H15F5O4S and a molecular weight of 506.45 g/mol. Its IUPAC name is (1R,3aS,9bR)-3a-(benzenesulfonyl)-2-methylidene-1-(2,3,4,5,6-pentafluorophenyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one.

Molecular Properties

Compound Name(1R,3aS,9bR)-3a-(benzenesulfonyl)-2-methylidene-1-(2,3,4,5,6-pentafluorophenyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one
PubChem CID145453106
Molecular FormulaC25H15F5O4S
Molecular Weight506.45 g/mol
Exact Mass506.06
IUPAC Name(1R,3aS,9bR)-3a-(benzenesulfonyl)-2-methylidene-1-(2,3,4,5,6-pentafluorophenyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESC=C1C[C@@]2(S(=O)(=O)c3ccccc3)C(=O)Oc3ccccc3[C@H]2[C@H]1c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H15F5O4S/c1-12-11-25(35(32,33)13-7-3-2-4-8-13)18(14-9-5-6-10-15(14)34-24(25)31)16(12)17-19(26)21(28)23(30)22(29)20(17)27/h2-10,16,18H,1,11H2/t16-,18+,25+/m1/s1
InChIKeyFWGSYKSPOBVYGX-QDKQFYOWSA-N
XLogP5.34
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.45
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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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-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
4-(4-Fluorophenyl)-3-(4-methylphenyl)sulfonyl-3,4-dihydrochromen-2-one
CID 168159220
3-(4-Fluorophenyl)sulfonyl-4-phenyl-3,4-dihydrochromen-2-one
CID 168159223
4-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-3-prop-2-enyl-4H-chromen-2-one
CID 168159226
4-(4-fluorophenyl)-3-(2-methylphenyl)sulfonyl-3-prop-2-enyl-4H-chromen-2-one
CID 175550615
3-benzylsulfonyl-4-(4-fluorophenyl)-3-prop-2-enyl-4H-chromen-2-one
CID 176012527
(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
(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
4-(2-Methylphenyl)-3-(4-methylphenyl)sulfonyl-3,4-dihydrochromen-2-one
CID 168159217
4-(3-Methylphenyl)-3-(4-methylphenyl)sulfonyl-3,4-dihydrochromen-2-one
CID 168159218

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,9bR)-3a-(benzenesulfonyl)-2-methylidene-1-(2,3,4,5,6-pentafluorophenyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one?
The IUPAC name of (1R,3aS,9bR)-3a-(benzenesulfonyl)-2-methylidene-1-(2,3,4,5,6-pentafluorophenyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one (CID 145453106) is (1R,3aS,9bR)-3a-(benzenesulfonyl)-2-methylidene-1-(2,3,4,5,6-pentafluorophenyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one.
What is the SMILES notation for (1R,3aS,9bR)-3a-(benzenesulfonyl)-2-methylidene-1-(2,3,4,5,6-pentafluorophenyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one?
The canonical SMILES for (1R,3aS,9bR)-3a-(benzenesulfonyl)-2-methylidene-1-(2,3,4,5,6-pentafluorophenyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one is C=C1C[C@@]2(S(=O)(=O)c3ccccc3)C(=O)Oc3ccccc3[C@H]2[C@H]1c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (1R,3aS,9bR)-3a-(benzenesulfonyl)-2-methylidene-1-(2,3,4,5,6-pentafluorophenyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one?
The InChIKey is FWGSYKSPOBVYGX-QDKQFYOWSA-N. The full InChI is InChI=1S/C25H15F5O4S/c1-12-11-25(35(32,33)13-7-3-2-4-8-13)18(14-9-5-6-10-15(14)34-24(25)31)16(12)17-19(26)21(28)23(30)22(29)20(17)27/h2-10,16,18H,1,11H2/t16-,18+,25+/m1/s1.
What are the key properties of (1R,3aS,9bR)-3a-(benzenesulfonyl)-2-methylidene-1-(2,3,4,5,6-pentafluorophenyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one?
(1R,3aS,9bR)-3a-(benzenesulfonyl)-2-methylidene-1-(2,3,4,5,6-pentafluorophenyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one has a molecular weight of 506.45 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,9bR)-3a-(benzenesulfonyl)-2-methylidene-1-(2,3,4,5,6-pentafluorophenyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one is sourced from PubChem (CID 145453106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).