(6aS)-11-(4-methoxyphenyl)-6a-[(4-methylphenyl)sulfonylmethyl]-6H-benzo[a]fluoren-5-one

C32H26O4S — CID 164668200

IUPAC(6aS)-11-(4-methoxyphenyl)-6a-[(4-methylphenyl)sulfonylmethyl]-6H-benzo[a]fluoren-5-one
SMILESCOc1ccc(C2=C3c4ccccc4C(=O)C[C@]3(CS(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1
InChIInChI=1S/C32H26O4S/c1-21-11-17-24(18-12-21)37(34,35)20-32-19-29(33)25-7-3-4-8-26(25)31(32)30(27-9-5-6-10-28(27)32)22-13-15-23(36-2)16-14-22/h3-18H,19-20H2,1-2H3/t32-/m0/s1
InChIKeyFENJWZQPUZMDLY-YTTGMZPUSA-N
MW506.62 g/mol
LogP6.27
Rot. Bonds5

About (6aS)-11-(4-methoxyphenyl)-6a-[(4-methylphenyl)sulfonylmethyl]-6H-benzo[a]fluoren-5-one

(6aS)-11-(4-methoxyphenyl)-6a-[(4-methylphenyl)sulfonylmethyl]-6H-benzo[a]fluoren-5-one (PubChem CID 164668200) has the molecular formula C32H26O4S and a molecular weight of 506.62 g/mol. Its IUPAC name is (6aS)-11-(4-methoxyphenyl)-6a-[(4-methylphenyl)sulfonylmethyl]-6H-benzo[a]fluoren-5-one.

Molecular Properties

Compound Name(6aS)-11-(4-methoxyphenyl)-6a-[(4-methylphenyl)sulfonylmethyl]-6H-benzo[a]fluoren-5-one
PubChem CID164668200
Molecular FormulaC32H26O4S
Molecular Weight506.62 g/mol
Exact Mass506.16
IUPAC Name(6aS)-11-(4-methoxyphenyl)-6a-[(4-methylphenyl)sulfonylmethyl]-6H-benzo[a]fluoren-5-one
SMILESCOc1ccc(C2=C3c4ccccc4C(=O)C[C@]3(CS(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1
InChIInChI=1S/C32H26O4S/c1-21-11-17-24(18-12-21)37(34,35)20-32-19-29(33)25-7-3-4-8-26(25)31(32)30(27-9-5-6-10-28(27)32)22-13-15-23(36-2)16-14-22/h3-18H,19-20H2,1-2H3/t32-/m0/s1
InChIKeyFENJWZQPUZMDLY-YTTGMZPUSA-N
XLogP6.27
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-(Benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenyl-1-propanone
CID 3135155
1,3-Diarylprop-2-yn-1-one, 17c
CID 11523431
3-(4-Methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1-phenyl-1-propanone
CID 2884084
(E)-3-(4-Methoxyphenyl)-1-(4-(methylsulfonyl)phenyl)-2-phenylprop-2-en-1-one
CID 46934099
(Z)-3-(4-Methoxyphenyl)-1-(4-(methylsulfonyl)phenyl)-2-phenylprop-2-en-1-one
CID 46934100
1-(4-Fluorophenyl)-3-(4-methoxyphenyl)-3-(phenylsulfonyl)propan-1-one
CID 2885001
2-(4-Methylsulfonylphenyl)-3-naphthalen-1-ylchromen-4-one
CID 9867155
9,10-Anthracenedione, 1,5-bis[[(4-methoxyphenyl)methyl]thio]-
CID 11049516
1-(4-Methoxyphenyl)-3-[(4-methylphenyl)sulfonyl]-3-[4-(propan-2-yl)phenyl]propan-1-one
CID 2884293
1-[2-[4-(4-Methoxyphenyl)phenyl]sulfonylphenyl]-2-methylsulfonylethanone
CID 145975902
1-[2-[4-(4-Methoxyphenyl)phenyl]sulfanylphenyl]-2-methylsulfonylethanone
CID 145976989
1-[(1R,2S,11S,14S,15R,19S)-19-(benzenesulfonyl)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl]ethanone
CID 145989575

Frequently Asked Questions

What is the IUPAC name of (6aS)-11-(4-methoxyphenyl)-6a-[(4-methylphenyl)sulfonylmethyl]-6H-benzo[a]fluoren-5-one?
The IUPAC name of (6aS)-11-(4-methoxyphenyl)-6a-[(4-methylphenyl)sulfonylmethyl]-6H-benzo[a]fluoren-5-one (CID 164668200) is (6aS)-11-(4-methoxyphenyl)-6a-[(4-methylphenyl)sulfonylmethyl]-6H-benzo[a]fluoren-5-one.
What is the SMILES notation for (6aS)-11-(4-methoxyphenyl)-6a-[(4-methylphenyl)sulfonylmethyl]-6H-benzo[a]fluoren-5-one?
The canonical SMILES for (6aS)-11-(4-methoxyphenyl)-6a-[(4-methylphenyl)sulfonylmethyl]-6H-benzo[a]fluoren-5-one is COc1ccc(C2=C3c4ccccc4C(=O)C[C@]3(CS(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1.
What is the InChIKey of (6aS)-11-(4-methoxyphenyl)-6a-[(4-methylphenyl)sulfonylmethyl]-6H-benzo[a]fluoren-5-one?
The InChIKey is FENJWZQPUZMDLY-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H26O4S/c1-21-11-17-24(18-12-21)37(34,35)20-32-19-29(33)25-7-3-4-8-26(25)31(32)30(27-9-5-6-10-28(27)32)22-13-15-23(36-2)16-14-22/h3-18H,19-20H2,1-2H3/t32-/m0/s1.
What are the key properties of (6aS)-11-(4-methoxyphenyl)-6a-[(4-methylphenyl)sulfonylmethyl]-6H-benzo[a]fluoren-5-one?
(6aS)-11-(4-methoxyphenyl)-6a-[(4-methylphenyl)sulfonylmethyl]-6H-benzo[a]fluoren-5-one has a molecular weight of 506.62 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-11-(4-methoxyphenyl)-6a-[(4-methylphenyl)sulfonylmethyl]-6H-benzo[a]fluoren-5-one is sourced from PubChem (CID 164668200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).