3-phenoxypropyl pentane-1-sulfonate

C14H22O4S — CID 143878300

IUPAC3-phenoxypropyl pentane-1-sulfonate
SMILESCCCCCS(=O)(=O)OCCCOc1ccccc1
InChIInChI=1S/C14H22O4S/c1-2-3-7-13-19(15,16)18-12-8-11-17-14-9-5-4-6-10-14/h4-6,9-10H,2-3,7-8,11-13H2,1H3
InChIKeyRHAHDQIPCKPHNZ-UHFFFAOYSA-N
MW286.39 g/mol
LogP2.99
Rot. Bonds10

About 3-phenoxypropyl pentane-1-sulfonate

3-phenoxypropyl pentane-1-sulfonate (PubChem CID 143878300) has the molecular formula C14H22O4S and a molecular weight of 286.39 g/mol. Its IUPAC name is 3-phenoxypropyl pentane-1-sulfonate.

Molecular Properties

Compound Name3-phenoxypropyl pentane-1-sulfonate
PubChem CID143878300
Molecular FormulaC14H22O4S
Molecular Weight286.39 g/mol
Exact Mass286.12
IUPAC Name3-phenoxypropyl pentane-1-sulfonate
SMILESCCCCCS(=O)(=O)OCCCOc1ccccc1
InChIInChI=1S/C14H22O4S/c1-2-3-7-13-19(15,16)18-12-8-11-17-14-9-5-4-6-10-14/h4-6,9-10H,2-3,7-8,11-13H2,1H3
InChIKeyRHAHDQIPCKPHNZ-UHFFFAOYSA-N
XLogP2.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 52.99
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

butyl pentane-1-sulfonate
CID 87956203
azane;pentoxybenzene;sulfuric acid
CID 173020031
phenyl dodecane-1-sulfonate;titanium
CID 174899934
tridecyl tridecane-1-sulfonate
CID 123645713
hexadecyl octane-1-sulfonate
CID 172859291
pentoxybenzene;undecane
CID 174778179
CID 87587825
CID 87587825
azane;henicosyl dodecane-1-sulfonate
CID 175159978
lithium;docosyl dodecane-1-sulfonate;hydride
CID 175529583
nonyl 2-phenoxyethoxy sulfate
CID 158912103
alumane;benzyl hexadecane-1-sulfonate
CID 174278447
sodium;dodecyl dodecane-1-sulfonate;hydride
CID 173412945

Frequently Asked Questions

What is the IUPAC name of 3-phenoxypropyl pentane-1-sulfonate?
The IUPAC name of 3-phenoxypropyl pentane-1-sulfonate (CID 143878300) is 3-phenoxypropyl pentane-1-sulfonate.
What is the SMILES notation for 3-phenoxypropyl pentane-1-sulfonate?
The canonical SMILES for 3-phenoxypropyl pentane-1-sulfonate is CCCCCS(=O)(=O)OCCCOc1ccccc1.
What is the InChIKey of 3-phenoxypropyl pentane-1-sulfonate?
The InChIKey is RHAHDQIPCKPHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4S/c1-2-3-7-13-19(15,16)18-12-8-11-17-14-9-5-4-6-10-14/h4-6,9-10H,2-3,7-8,11-13H2,1H3.
What are the key properties of 3-phenoxypropyl pentane-1-sulfonate?
3-phenoxypropyl pentane-1-sulfonate has a molecular weight of 286.39 g/mol, XLogP of 2.99, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxypropyl pentane-1-sulfonate is sourced from PubChem (CID 143878300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).