5-(5-hydroxypentyl)-6-(4-methylsulfonylphenyl)-8,9-dihydro-7H-benzo[7]annulen-4-ol

C23H28O4S — CID 142793507

IUPAC5-(5-hydroxypentyl)-6-(4-methylsulfonylphenyl)-8,9-dihydro-7H-benzo[7]annulen-4-ol
SMILESCS(=O)(=O)c1ccc(C2=C(CCCCCO)c3c(O)cccc3CCC2)cc1
InChIInChI=1S/C23H28O4S/c1-28(26,27)19-14-12-17(13-15-19)20-10-5-7-18-8-6-11-22(25)23(18)21(20)9-3-2-4-16-24/h6,8,11-15,24-25H,2-5,7,9-10,16H2,1H3
InChIKeyPCBMVMUASMQRCE-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.60
Rot. Bonds7

About 5-(5-hydroxypentyl)-6-(4-methylsulfonylphenyl)-8,9-dihydro-7H-benzo[7]annulen-4-ol

5-(5-hydroxypentyl)-6-(4-methylsulfonylphenyl)-8,9-dihydro-7H-benzo[7]annulen-4-ol (PubChem CID 142793507) has the molecular formula C23H28O4S and a molecular weight of 400.54 g/mol. Its IUPAC name is 5-(5-hydroxypentyl)-6-(4-methylsulfonylphenyl)-8,9-dihydro-7H-benzo[7]annulen-4-ol.

Molecular Properties

Compound Name5-(5-hydroxypentyl)-6-(4-methylsulfonylphenyl)-8,9-dihydro-7H-benzo[7]annulen-4-ol
PubChem CID142793507
Molecular FormulaC23H28O4S
Molecular Weight400.54 g/mol
Exact Mass400.17
IUPAC Name5-(5-hydroxypentyl)-6-(4-methylsulfonylphenyl)-8,9-dihydro-7H-benzo[7]annulen-4-ol
SMILESCS(=O)(=O)c1ccc(C2=C(CCCCCO)c3c(O)cccc3CCC2)cc1
InChIInChI=1S/C23H28O4S/c1-28(26,27)19-14-12-17(13-15-19)20-10-5-7-18-8-6-11-22(25)23(18)21(20)9-3-2-4-16-24/h6,8,11-15,24-25H,2-5,7,9-10,16H2,1H3
InChIKeyPCBMVMUASMQRCE-UHFFFAOYSA-N
XLogP4.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-hydroxypentyl)-6-(4-methylsulfonylphenyl)-8,9-dihydro-7H-benzo[7]annulen-4-ol?
The IUPAC name of 5-(5-hydroxypentyl)-6-(4-methylsulfonylphenyl)-8,9-dihydro-7H-benzo[7]annulen-4-ol (CID 142793507) is 5-(5-hydroxypentyl)-6-(4-methylsulfonylphenyl)-8,9-dihydro-7H-benzo[7]annulen-4-ol.
What is the SMILES notation for 5-(5-hydroxypentyl)-6-(4-methylsulfonylphenyl)-8,9-dihydro-7H-benzo[7]annulen-4-ol?
The canonical SMILES for 5-(5-hydroxypentyl)-6-(4-methylsulfonylphenyl)-8,9-dihydro-7H-benzo[7]annulen-4-ol is CS(=O)(=O)c1ccc(C2=C(CCCCCO)c3c(O)cccc3CCC2)cc1.
What is the InChIKey of 5-(5-hydroxypentyl)-6-(4-methylsulfonylphenyl)-8,9-dihydro-7H-benzo[7]annulen-4-ol?
The InChIKey is PCBMVMUASMQRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4S/c1-28(26,27)19-14-12-17(13-15-19)20-10-5-7-18-8-6-11-22(25)23(18)21(20)9-3-2-4-16-24/h6,8,11-15,24-25H,2-5,7,9-10,16H2,1H3.
What are the key properties of 5-(5-hydroxypentyl)-6-(4-methylsulfonylphenyl)-8,9-dihydro-7H-benzo[7]annulen-4-ol?
5-(5-hydroxypentyl)-6-(4-methylsulfonylphenyl)-8,9-dihydro-7H-benzo[7]annulen-4-ol has a molecular weight of 400.54 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-hydroxypentyl)-6-(4-methylsulfonylphenyl)-8,9-dihydro-7H-benzo[7]annulen-4-ol is sourced from PubChem (CID 142793507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).