[4-(cyclohepta-1,4,6-trien-1-yl-hydroxy-phenyl-λ4-sulfanyl)phenyl] hexanoate

C25H28O3S — CID 144677235

IUPAC[4-(cyclohepta-1,4,6-trien-1-yl-hydroxy-phenyl-λ4-sulfanyl)phenyl] hexanoate
SMILESCCCCCC(=O)Oc1ccc(S(O)(C2=CCC=CC=C2)c2ccccc2)cc1
InChIInChI=1S/C25H28O3S/c1-2-3-7-16-25(26)28-21-17-19-24(20-18-21)29(27,23-14-10-6-11-15-23)22-12-8-4-5-9-13-22/h4-6,8,10-15,17-20,27H,2-3,7,9,16H2,1H3
InChIKeyDHOUIXFTZLTPMO-UHFFFAOYSA-N
MW408.56 g/mol
LogP7.27
Rot. Bonds8

About [4-(cyclohepta-1,4,6-trien-1-yl-hydroxy-phenyl-λ4-sulfanyl)phenyl] hexanoate

[4-(cyclohepta-1,4,6-trien-1-yl-hydroxy-phenyl-λ4-sulfanyl)phenyl] hexanoate (PubChem CID 144677235) has the molecular formula C25H28O3S and a molecular weight of 408.56 g/mol. Its IUPAC name is [4-(cyclohepta-1,4,6-trien-1-yl-hydroxy-phenyl-λ4-sulfanyl)phenyl] hexanoate.

Molecular Properties

Compound Name[4-(cyclohepta-1,4,6-trien-1-yl-hydroxy-phenyl-λ4-sulfanyl)phenyl] hexanoate
PubChem CID144677235
Molecular FormulaC25H28O3S
Molecular Weight408.56 g/mol
Exact Mass408.18
IUPAC Name[4-(cyclohepta-1,4,6-trien-1-yl-hydroxy-phenyl-λ4-sulfanyl)phenyl] hexanoate
SMILESCCCCCC(=O)Oc1ccc(S(O)(C2=CCC=CC=C2)c2ccccc2)cc1
InChIInChI=1S/C25H28O3S/c1-2-3-7-16-25(26)28-21-17-19-24(20-18-21)29(27,23-14-10-6-11-15-23)22-12-8-4-5-9-13-22/h4-6,8,10-15,17-20,27H,2-3,7,9,16H2,1H3
InChIKeyDHOUIXFTZLTPMO-UHFFFAOYSA-N
XLogP7.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.56
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hexanoyloxybenzenesulfonic acid
CID 12010409
phenyl tridecanoate
CID 54389784
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
4-heptacosanoyloxybenzenesulfonic acid
CID 56605558
4-octacosanoyloxybenzenesulfonic acid
CID 56632110
alumane;phenyl octadecanoate
CID 173442753
mercury;phenyl octadecanoate
CID 158061503
[4-(4-hydroxyphenyl)sulfonylphenyl] decanoate
CID 23320388
disodium bis(4-dodecanoyloxybenzenesulfonate)
CID 159059562

Frequently Asked Questions

What is the IUPAC name of [4-(cyclohepta-1,4,6-trien-1-yl-hydroxy-phenyl-λ4-sulfanyl)phenyl] hexanoate?
The IUPAC name of [4-(cyclohepta-1,4,6-trien-1-yl-hydroxy-phenyl-λ4-sulfanyl)phenyl] hexanoate (CID 144677235) is [4-(cyclohepta-1,4,6-trien-1-yl-hydroxy-phenyl-λ4-sulfanyl)phenyl] hexanoate.
What is the SMILES notation for [4-(cyclohepta-1,4,6-trien-1-yl-hydroxy-phenyl-λ4-sulfanyl)phenyl] hexanoate?
The canonical SMILES for [4-(cyclohepta-1,4,6-trien-1-yl-hydroxy-phenyl-λ4-sulfanyl)phenyl] hexanoate is CCCCCC(=O)Oc1ccc(S(O)(C2=CCC=CC=C2)c2ccccc2)cc1.
What is the InChIKey of [4-(cyclohepta-1,4,6-trien-1-yl-hydroxy-phenyl-λ4-sulfanyl)phenyl] hexanoate?
The InChIKey is DHOUIXFTZLTPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O3S/c1-2-3-7-16-25(26)28-21-17-19-24(20-18-21)29(27,23-14-10-6-11-15-23)22-12-8-4-5-9-13-22/h4-6,8,10-15,17-20,27H,2-3,7,9,16H2,1H3.
What are the key properties of [4-(cyclohepta-1,4,6-trien-1-yl-hydroxy-phenyl-λ4-sulfanyl)phenyl] hexanoate?
[4-(cyclohepta-1,4,6-trien-1-yl-hydroxy-phenyl-λ4-sulfanyl)phenyl] hexanoate has a molecular weight of 408.56 g/mol, XLogP of 7.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohepta-1,4,6-trien-1-yl-hydroxy-phenyl-λ4-sulfanyl)phenyl] hexanoate is sourced from PubChem (CID 144677235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).