4-(3-phenylmethoxypropoxy)pentane-1-sulfonic acid

C15H24O5S — CID 174203688

IUPAC4-(3-phenylmethoxypropoxy)pentane-1-sulfonic acid
SMILESCC(CCCS(=O)(=O)O)OCCCOCc1ccccc1
InChIInChI=1S/C15H24O5S/c1-14(7-5-12-21(16,17)18)20-11-6-10-19-13-15-8-3-2-4-9-15/h2-4,8-9,14H,5-7,10-13H2,1H3,(H,16,17,18)
InChIKeyWCAUDQMGWHUPQL-UHFFFAOYSA-N
MW316.42 g/mol
LogP2.67
Rot. Bonds11

About 4-(3-phenylmethoxypropoxy)pentane-1-sulfonic acid

4-(3-phenylmethoxypropoxy)pentane-1-sulfonic acid (PubChem CID 174203688) has the molecular formula C15H24O5S and a molecular weight of 316.42 g/mol. Its IUPAC name is 4-(3-phenylmethoxypropoxy)pentane-1-sulfonic acid.

Molecular Properties

Compound Name4-(3-phenylmethoxypropoxy)pentane-1-sulfonic acid
PubChem CID174203688
Molecular FormulaC15H24O5S
Molecular Weight316.42 g/mol
Exact Mass316.13
IUPAC Name4-(3-phenylmethoxypropoxy)pentane-1-sulfonic acid
SMILESCC(CCCS(=O)(=O)O)OCCCOCc1ccccc1
InChIInChI=1S/C15H24O5S/c1-14(7-5-12-21(16,17)18)20-11-6-10-19-13-15-8-3-2-4-9-15/h2-4,8-9,14H,5-7,10-13H2,1H3,(H,16,17,18)
InChIKeyWCAUDQMGWHUPQL-UHFFFAOYSA-N
XLogP2.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 52.67
H-Bond Donors ≤ 51
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-(2-phenylmethoxyethoxy)pentyl carbamate
CID 175093685
2-(6-bromohexan-2-yloxy)ethoxymethylbenzene
CID 91560056
(2R)-6-phenylmethoxyhexan-2-ol
CID 50901799
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946
3-phenylmethoxypropyl trifluoromethanesulfonate
CID 56850444
4-methyl-7-phenylmethoxyheptan-1-ol
CID 142091030
(2S)-2-methyl-5-phenylmethoxypentanal
CID 11218003
4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one
CID 18338993
4-phenylmethoxybutane-1-sulfonate
CID 59763065
(4S)-6-methyl-1-phenylmethoxyheptan-4-ol
CID 11322322
sodium;hydride;4-(4-phenylbutoxy)butane-1-sulfonic acid
CID 173132600
(4S)-4-[tert-butyl(diphenyl)silyl]oxypentane-1-sulfonic acid
CID 172708913

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylmethoxypropoxy)pentane-1-sulfonic acid?
The IUPAC name of 4-(3-phenylmethoxypropoxy)pentane-1-sulfonic acid (CID 174203688) is 4-(3-phenylmethoxypropoxy)pentane-1-sulfonic acid.
What is the SMILES notation for 4-(3-phenylmethoxypropoxy)pentane-1-sulfonic acid?
The canonical SMILES for 4-(3-phenylmethoxypropoxy)pentane-1-sulfonic acid is CC(CCCS(=O)(=O)O)OCCCOCc1ccccc1.
What is the InChIKey of 4-(3-phenylmethoxypropoxy)pentane-1-sulfonic acid?
The InChIKey is WCAUDQMGWHUPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5S/c1-14(7-5-12-21(16,17)18)20-11-6-10-19-13-15-8-3-2-4-9-15/h2-4,8-9,14H,5-7,10-13H2,1H3,(H,16,17,18).
What are the key properties of 4-(3-phenylmethoxypropoxy)pentane-1-sulfonic acid?
4-(3-phenylmethoxypropoxy)pentane-1-sulfonic acid has a molecular weight of 316.42 g/mol, XLogP of 2.67, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylmethoxypropoxy)pentane-1-sulfonic acid is sourced from PubChem (CID 174203688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).