[3-(benzenesulfonyl)-1-phenyldecan-4-yl] benzoate

C29H34O4S — CID 15310100

IUPAC[3-(benzenesulfonyl)-1-phenyldecan-4-yl] benzoate
SMILESCCCCCCC(OC(=O)c1ccccc1)C(CCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34O4S/c1-2-3-4-14-21-27(33-29(30)25-17-10-6-11-18-25)28(23-22-24-15-8-5-9-16-24)34(31,32)26-19-12-7-13-20-26/h5-13,15-20,27-28H,2-4,14,21-23H2,1H3
InChIKeyUKLRNQKWFDHCDH-UHFFFAOYSA-N
MW478.65 g/mol
LogP6.66
Rot. Bonds13

About [3-(benzenesulfonyl)-1-phenyldecan-4-yl] benzoate

[3-(benzenesulfonyl)-1-phenyldecan-4-yl] benzoate (PubChem CID 15310100) has the molecular formula C29H34O4S and a molecular weight of 478.65 g/mol. Its IUPAC name is [3-(benzenesulfonyl)-1-phenyldecan-4-yl] benzoate.

Molecular Properties

Compound Name[3-(benzenesulfonyl)-1-phenyldecan-4-yl] benzoate
PubChem CID15310100
Molecular FormulaC29H34O4S
Molecular Weight478.65 g/mol
Exact Mass478.22
IUPAC Name[3-(benzenesulfonyl)-1-phenyldecan-4-yl] benzoate
SMILESCCCCCCC(OC(=O)c1ccccc1)C(CCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34O4S/c1-2-3-4-14-21-27(33-29(30)25-17-10-6-11-18-25)28(23-22-24-15-8-5-9-16-24)34(31,32)26-19-12-7-13-20-26/h5-13,15-20,27-28H,2-4,14,21-23H2,1H3
InChIKeyUKLRNQKWFDHCDH-UHFFFAOYSA-N
XLogP6.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.65
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-Diarylprop-2-yn-1-one, 13p
CID 11559217
Benzoic acid, 4,4'-sulfonylbis-, 1,1'-dibutyl ester
CID 77592
Dimethyl 4,4'-sulphonyldibenzoate
CID 77583
Benzyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 1310026
6-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-3-phenyl-pyran-2-one
CID 11281569
3-(4-Methanesulfonyl-phenyl)-6-(4-methylsulfanyl-phenyl)-4-phenyl-pyran-2-one
CID 11476420
Ethyl 3-[(4-sulfamoylphenyl)methylsulfanylmethyl]benzoate
CID 145985352
Methyl 4-[({3-[(4-methylphenyl)sulfonyl]propanoyl}oxy)methyl]benzoate
CID 1303299
(2-Ethoxycarbonylphenyl)-octadecyl-propylsulfanium
CID 4581100
2-[[4-[2-[(2,6-Dimethylphenyl)methoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid
CID 66864922
US9771320, Example 70
CID 118220708
US9771320, Example 90
CID 118220822

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)-1-phenyldecan-4-yl] benzoate?
The IUPAC name of [3-(benzenesulfonyl)-1-phenyldecan-4-yl] benzoate (CID 15310100) is [3-(benzenesulfonyl)-1-phenyldecan-4-yl] benzoate.
What is the SMILES notation for [3-(benzenesulfonyl)-1-phenyldecan-4-yl] benzoate?
The canonical SMILES for [3-(benzenesulfonyl)-1-phenyldecan-4-yl] benzoate is CCCCCCC(OC(=O)c1ccccc1)C(CCc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [3-(benzenesulfonyl)-1-phenyldecan-4-yl] benzoate?
The InChIKey is UKLRNQKWFDHCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O4S/c1-2-3-4-14-21-27(33-29(30)25-17-10-6-11-18-25)28(23-22-24-15-8-5-9-16-24)34(31,32)26-19-12-7-13-20-26/h5-13,15-20,27-28H,2-4,14,21-23H2,1H3.
What are the key properties of [3-(benzenesulfonyl)-1-phenyldecan-4-yl] benzoate?
[3-(benzenesulfonyl)-1-phenyldecan-4-yl] benzoate has a molecular weight of 478.65 g/mol, XLogP of 6.66, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyl)-1-phenyldecan-4-yl] benzoate is sourced from PubChem (CID 15310100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).