sodium 4-phenylmethoxybutane-1-sulfonate

C11H15NaO4S — CID 87669395

IUPACsodium 4-phenylmethoxybutane-1-sulfonate
SMILESO=S(=O)([O-])CCCCOCc1ccccc1.[Na+]
InChIInChI=1S/C11H16O4S.Na/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);/q;+1/p-1
InChIKeyVHVFUDAYQGAXOU-UHFFFAOYSA-M
MW266.29 g/mol
LogP-1.47
Rot. Bonds7

About sodium 4-phenylmethoxybutane-1-sulfonate

sodium 4-phenylmethoxybutane-1-sulfonate (PubChem CID 87669395) has the molecular formula C11H15NaO4S and a molecular weight of 266.29 g/mol. Its IUPAC name is sodium 4-phenylmethoxybutane-1-sulfonate.

Molecular Properties

Compound Namesodium 4-phenylmethoxybutane-1-sulfonate
PubChem CID87669395
Molecular FormulaC11H15NaO4S
Molecular Weight266.29 g/mol
Exact Mass266.06
IUPAC Namesodium 4-phenylmethoxybutane-1-sulfonate
SMILESO=S(=O)([O-])CCCCOCc1ccccc1.[Na+]
InChIInChI=1S/C11H16O4S.Na/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);/q;+1/p-1
InChIKeyVHVFUDAYQGAXOU-UHFFFAOYSA-M
XLogP-1.47
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 5-1.47
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

4-phenylmethoxybutane-1-sulfonate
CID 59763065
disodium;phenylmethoxymethylbenzene;sulfate
CID 70513406
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
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
sodium;chloromethylbenzene;N,N-diethylethanamine;2-hydroxyethanesulfonate;2-phenylmethoxyethanesulfonate
CID 159526268
chloromethylbenzene;2-hydroxyethanesulfonamide;methane;2-phenylmethoxyethanesulfonate
CID 161347735

Frequently Asked Questions

What is the IUPAC name of sodium 4-phenylmethoxybutane-1-sulfonate?
The IUPAC name of sodium 4-phenylmethoxybutane-1-sulfonate (CID 87669395) is sodium 4-phenylmethoxybutane-1-sulfonate.
What is the SMILES notation for sodium 4-phenylmethoxybutane-1-sulfonate?
The canonical SMILES for sodium 4-phenylmethoxybutane-1-sulfonate is O=S(=O)([O-])CCCCOCc1ccccc1.[Na+].
What is the InChIKey of sodium 4-phenylmethoxybutane-1-sulfonate?
The InChIKey is VHVFUDAYQGAXOU-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16O4S.Na/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);/q;+1/p-1.
What are the key properties of sodium 4-phenylmethoxybutane-1-sulfonate?
sodium 4-phenylmethoxybutane-1-sulfonate has a molecular weight of 266.29 g/mol, XLogP of -1.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-phenylmethoxybutane-1-sulfonate is sourced from PubChem (CID 87669395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).