(4-bromophenyl)sulfonyl octadecanoate

C24H39BrO4S — CID 175741708

IUPAC(4-bromophenyl)sulfonyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C24H39BrO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)29-30(27,28)23-20-18-22(25)19-21-23/h18-21H,2-17H2,1H3
InChIKeySTFVRJAIHSWTOK-UHFFFAOYSA-N
MW503.54 g/mol
LogP7.94
Rot. Bonds18

About (4-bromophenyl)sulfonyl octadecanoate

(4-bromophenyl)sulfonyl octadecanoate (PubChem CID 175741708) has the molecular formula C24H39BrO4S and a molecular weight of 503.54 g/mol. Its IUPAC name is (4-bromophenyl)sulfonyl octadecanoate.

Molecular Properties

Compound Name(4-bromophenyl)sulfonyl octadecanoate
PubChem CID175741708
Molecular FormulaC24H39BrO4S
Molecular Weight503.54 g/mol
Exact Mass502.18
IUPAC Name(4-bromophenyl)sulfonyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C24H39BrO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)29-30(27,28)23-20-18-22(25)19-21-23/h18-21H,2-17H2,1H3
InChIKeySTFVRJAIHSWTOK-UHFFFAOYSA-N
XLogP7.94
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.54
LogP ≤ 57.94
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

benzenesulfonyl docosanoate
CID 140514307
(4-methylphenyl)sulfonyl pentanoate;hydrate
CID 89388838
[2-(benzenesulfonyloxy)-2-oxoethyl] decanoate
CID 22164590
hexyl 4-bromobenzenesulfonate
CID 121007166
(2-hydroxyphenyl)sulfonyl 7-oxopentadecanoate
CID 174435767
(4-methylphenyl)sulfonyl 2-(decanoylamino)acetate
CID 175020107
CID 172802375
CID 172802375
naphthalen-1-ylsulfonyl dodecanoate;zinc
CID 175181738
4-heptacosanoyloxybenzenesulfonic acid
CID 56605558
4-octacosanoyloxybenzenesulfonic acid
CID 56632110
(4-bromo-2-heptanoyloxyphenyl) heptanoate
CID 90031668
disodium bis(4-dodecanoyloxybenzenesulfonate)
CID 159059562

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)sulfonyl octadecanoate?
The IUPAC name of (4-bromophenyl)sulfonyl octadecanoate (CID 175741708) is (4-bromophenyl)sulfonyl octadecanoate.
What is the SMILES notation for (4-bromophenyl)sulfonyl octadecanoate?
The canonical SMILES for (4-bromophenyl)sulfonyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)sulfonyl octadecanoate?
The InChIKey is STFVRJAIHSWTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39BrO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)29-30(27,28)23-20-18-22(25)19-21-23/h18-21H,2-17H2,1H3.
What are the key properties of (4-bromophenyl)sulfonyl octadecanoate?
(4-bromophenyl)sulfonyl octadecanoate has a molecular weight of 503.54 g/mol, XLogP of 7.94, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)sulfonyl octadecanoate is sourced from PubChem (CID 175741708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).