4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate

C18H30O5S — CID 139845239

IUPAC4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
SMILESCCCCOCCCOCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H30O5S/c1-3-4-12-21-14-7-15-22-13-5-6-16-23-24(19,20)18-10-8-17(2)9-11-18/h8-11H,3-7,12-16H2,1-2H3
InChIKeyDDNQURQIENMOCS-UHFFFAOYSA-N
MW358.50 g/mol
LogP3.70
Rot. Bonds14

About 4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate

4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate (PubChem CID 139845239) has the molecular formula C18H30O5S and a molecular weight of 358.50 g/mol. Its IUPAC name is 4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
PubChem CID139845239
Molecular FormulaC18H30O5S
Molecular Weight358.50 g/mol
Exact Mass358.18
IUPAC Name4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
SMILESCCCCOCCCOCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H30O5S/c1-3-4-12-21-14-7-15-22-13-5-6-16-23-24(19,20)18-10-8-17(2)9-11-18/h8-11H,3-7,12-16H2,1-2H3
InChIKeyDDNQURQIENMOCS-UHFFFAOYSA-N
XLogP3.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-(2-ethoxyethoxy)propyl 4-methylbenzenesulfonate
CID 139845279
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484
14-(butylamino)tetradecyl 4-methylbenzenesulfonate
CID 171058864
CID 59014857
CID 59014857
5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate
CID 10916844
4-[3-(3-trityloxypropoxy)propoxy]butyl 4-methylbenzenesulfonate
CID 140899110
2-[2-[2-[2-[2-[2-[2-[(4-dodecoxyphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 24748954
4-propoxybutyl benzenesulfonate
CID 139894268
3-(butylideneamino)oxypropyl 4-methylbenzenesulfonate
CID 173418484
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687

Frequently Asked Questions

What is the IUPAC name of 4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate?
The IUPAC name of 4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate (CID 139845239) is 4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate.
What is the SMILES notation for 4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate?
The canonical SMILES for 4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate is CCCCOCCCOCCCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate?
The InChIKey is DDNQURQIENMOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5S/c1-3-4-12-21-14-7-15-22-13-5-6-16-23-24(19,20)18-10-8-17(2)9-11-18/h8-11H,3-7,12-16H2,1-2H3.
What are the key properties of 4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate?
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate has a molecular weight of 358.50 g/mol, XLogP of 3.70, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate is sourced from PubChem (CID 139845239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).