4-phenylmethoxybutyl benzenesulfonate

C17H20O4S — CID 139894312

IUPAC4-phenylmethoxybutyl benzenesulfonate
SMILESO=S(=O)(OCCCCOCc1ccccc1)c1ccccc1
InChIInChI=1S/C17H20O4S/c18-22(19,17-11-5-2-6-12-17)21-14-8-7-13-20-15-16-9-3-1-4-10-16/h1-6,9-12H,7-8,13-15H2
InChIKeyBEZGUNYIHFLNKJ-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.39
Rot. Bonds9

About 4-phenylmethoxybutyl benzenesulfonate

4-phenylmethoxybutyl benzenesulfonate (PubChem CID 139894312) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is 4-phenylmethoxybutyl benzenesulfonate.

Molecular Properties

Compound Name4-phenylmethoxybutyl benzenesulfonate
PubChem CID139894312
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Name4-phenylmethoxybutyl benzenesulfonate
SMILESO=S(=O)(OCCCCOCc1ccccc1)c1ccccc1
InChIInChI=1S/C17H20O4S/c18-22(19,17-11-5-2-6-12-17)21-14-8-7-13-20-15-16-9-3-1-4-10-16/h1-6,9-12H,7-8,13-15H2
InChIKeyBEZGUNYIHFLNKJ-UHFFFAOYSA-N
XLogP3.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.39
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

4-propoxybutyl benzenesulfonate
CID 139894268
[2-(phenylmethoxymethyl)phenyl]methyl benzenesulfonate
CID 91262778
CID 157196428
CID 157196428
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 172858891
CID 172858891
6-hydroxyhexyl benzenesulfonate
CID 139815295
hexadecyl benzenesulfonate
CID 5238354
3-phenylmethoxypropyl trifluoromethanesulfonate
CID 56850444
azane;dodecyl benzenesulfonate
CID 172704339
4-phenylmethoxybutane-1-sulfonate
CID 59763065
CID 162312905
CID 162312905

Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxybutyl benzenesulfonate?
The IUPAC name of 4-phenylmethoxybutyl benzenesulfonate (CID 139894312) is 4-phenylmethoxybutyl benzenesulfonate.
What is the SMILES notation for 4-phenylmethoxybutyl benzenesulfonate?
The canonical SMILES for 4-phenylmethoxybutyl benzenesulfonate is O=S(=O)(OCCCCOCc1ccccc1)c1ccccc1.
What is the InChIKey of 4-phenylmethoxybutyl benzenesulfonate?
The InChIKey is BEZGUNYIHFLNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4S/c18-22(19,17-11-5-2-6-12-17)21-14-8-7-13-20-15-16-9-3-1-4-10-16/h1-6,9-12H,7-8,13-15H2.
What are the key properties of 4-phenylmethoxybutyl benzenesulfonate?
4-phenylmethoxybutyl benzenesulfonate has a molecular weight of 320.41 g/mol, XLogP of 3.39, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxybutyl benzenesulfonate is sourced from PubChem (CID 139894312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).