benzenesulfonyl docosanoate

C28H48O4S — CID 140514307

IUPACbenzenesulfonyl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C28H48O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-28(29)32-33(30,31)27-24-21-20-22-25-27/h20-22,24-25H,2-19,23,26H2,1H3
InChIKeyNIDPZEVPSISDHO-UHFFFAOYSA-N
MW480.76 g/mol
LogP8.74
Rot. Bonds22

About benzenesulfonyl docosanoate

benzenesulfonyl docosanoate (PubChem CID 140514307) has the molecular formula C28H48O4S and a molecular weight of 480.76 g/mol. Its IUPAC name is benzenesulfonyl docosanoate.

Molecular Properties

Compound Namebenzenesulfonyl docosanoate
PubChem CID140514307
Molecular FormulaC28H48O4S
Molecular Weight480.76 g/mol
Exact Mass480.33
IUPAC Namebenzenesulfonyl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C28H48O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-28(29)32-33(30,31)27-24-21-20-22-25-27/h20-22,24-25H,2-19,23,26H2,1H3
InChIKeyNIDPZEVPSISDHO-UHFFFAOYSA-N
XLogP8.74
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.76
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-(benzenesulfonyloxy)-2-oxoethyl] decanoate
CID 22164590
(4-bromophenyl)sulfonyl octadecanoate
CID 175741708
CID 172802375
CID 172802375
benzenesulfonic acid;sulfo hexanoate
CID 88733757
(2-hydroxyphenyl)sulfonyl 7-oxopentadecanoate
CID 174435767
(4-methylphenyl)sulfonyl pentanoate;hydrate
CID 89388838
naphthalen-1-ylsulfonyl dodecanoate;zinc
CID 175181738
benzenesulfonyl icos-2-enoate
CID 142647317
benzenesulfonyl 2-[3-(diethylamino)prop-2-enylidene]tetradecanoate
CID 173367881
phenyl tridecanoate
CID 54389784
CID 161209831
CID 161209831
phenyl hexapentacontanoate
CID 139682998

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl docosanoate?
The IUPAC name of benzenesulfonyl docosanoate (CID 140514307) is benzenesulfonyl docosanoate.
What is the SMILES notation for benzenesulfonyl docosanoate?
The canonical SMILES for benzenesulfonyl docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OS(=O)(=O)c1ccccc1.
What is the InChIKey of benzenesulfonyl docosanoate?
The InChIKey is NIDPZEVPSISDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-28(29)32-33(30,31)27-24-21-20-22-25-27/h20-22,24-25H,2-19,23,26H2,1H3.
What are the key properties of benzenesulfonyl docosanoate?
benzenesulfonyl docosanoate has a molecular weight of 480.76 g/mol, XLogP of 8.74, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl docosanoate is sourced from PubChem (CID 140514307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).