4-phenylmethoxybutane-1-sulfonate

C11H15O4S- — CID 59763065

IUPAC4-phenylmethoxybutane-1-sulfonate
SMILESO=S(=O)([O-])CCCCOCc1ccccc1
InChIInChI=1S/C11H16O4S/c12-16(13,14)9-5-4-8-15-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,12,13,14)/p-1
InChIKeyHFJXHWFAJZTHKX-UHFFFAOYSA-M
MW243.30 g/mol
LogP1.53
Rot. Bonds7

About 4-phenylmethoxybutane-1-sulfonate

4-phenylmethoxybutane-1-sulfonate (PubChem CID 59763065) has the molecular formula C11H15O4S- and a molecular weight of 243.30 g/mol. Its IUPAC name is 4-phenylmethoxybutane-1-sulfonate.

Molecular Properties

Compound Name4-phenylmethoxybutane-1-sulfonate
PubChem CID59763065
Molecular FormulaC11H15O4S-
Molecular Weight243.30 g/mol
Exact Mass243.07
IUPAC Name4-phenylmethoxybutane-1-sulfonate
SMILESO=S(=O)([O-])CCCCOCc1ccccc1
InChIInChI=1S/C11H16O4S/c12-16(13,14)9-5-4-8-15-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,12,13,14)/p-1
InChIKeyHFJXHWFAJZTHKX-UHFFFAOYSA-M
XLogP1.53
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.53
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_2', 'substructure': 'N/A'}

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Related Compounds

sodium 4-phenylmethoxybutane-1-sulfonate
CID 87669395
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
disodium;phenylmethoxymethylbenzene;sulfate
CID 70513406
4-phenylmethoxybutyl benzenesulfonate
CID 139894312
2-[2-(5-phenylmethoxypentoxy)ethoxy]ethyl methanesulfonate
CID 151732579
4-phenylmethoxybutylhydrazine
CID 59281408
lithium;butoxymethylbenzene;hydride
CID 175482454
5-bromopentoxymethylbenzene;1,5-dibromopentane
CID 161240377
15-bromopentadecoxymethylbenzene
CID 11338468
3-phenylmethoxypropyl trifluoromethanesulfonate
CID 56850444
chloromethylbenzene;2-hydroxyethanesulfonamide;methane;2-phenylmethoxyethanesulfonate
CID 161347735
azane;hexoxymethylbenzene
CID 174805489

Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxybutane-1-sulfonate?
The IUPAC name of 4-phenylmethoxybutane-1-sulfonate (CID 59763065) is 4-phenylmethoxybutane-1-sulfonate.
What is the SMILES notation for 4-phenylmethoxybutane-1-sulfonate?
The canonical SMILES for 4-phenylmethoxybutane-1-sulfonate is O=S(=O)([O-])CCCCOCc1ccccc1.
What is the InChIKey of 4-phenylmethoxybutane-1-sulfonate?
The InChIKey is HFJXHWFAJZTHKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16O4S/c12-16(13,14)9-5-4-8-15-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,12,13,14)/p-1.
What are the key properties of 4-phenylmethoxybutane-1-sulfonate?
4-phenylmethoxybutane-1-sulfonate has a molecular weight of 243.30 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxybutane-1-sulfonate is sourced from PubChem (CID 59763065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).