3-methoxypropyl 4-ethylbenzenesulfonate

C12H18O4S — CID 139894241

IUPAC3-methoxypropyl 4-ethylbenzenesulfonate
SMILESCCc1ccc(S(=O)(=O)OCCCOC)cc1
InChIInChI=1S/C12H18O4S/c1-3-11-5-7-12(8-6-11)17(13,14)16-10-4-9-15-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyAZHXLJHOIUCRMQ-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.99
Rot. Bonds7

About 3-methoxypropyl 4-ethylbenzenesulfonate

3-methoxypropyl 4-ethylbenzenesulfonate (PubChem CID 139894241) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is 3-methoxypropyl 4-ethylbenzenesulfonate.

Molecular Properties

Compound Name3-methoxypropyl 4-ethylbenzenesulfonate
PubChem CID139894241
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name3-methoxypropyl 4-ethylbenzenesulfonate
SMILESCCc1ccc(S(=O)(=O)OCCCOC)cc1
InChIInChI=1S/C12H18O4S/c1-3-11-5-7-12(8-6-11)17(13,14)16-10-4-9-15-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyAZHXLJHOIUCRMQ-UHFFFAOYSA-N
XLogP1.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.99
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

3-trimethylsilylpropyl 4-ethylbenzenesulfonate
CID 21102850
butyl 4-hexadecylbenzenesulfonate
CID 57158675
2,3,4-tris[(4-ethylphenyl)sulfonyloxy]butyl 4-ethylbenzenesulfonate
CID 21102675
1-ethyl-4-(3-methoxypropoxymethyl)benzene
CID 160710352
(4-butoxysulfonylphenyl)methanesulfinic acid
CID 174879625
3-ethoxypropyl 4-bromobenzenesulfonate
CID 22707946
1-ethyl-4-(4-methoxybutyl)benzene
CID 143010325
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 123132120
butyl 4-tert-butylbenzenesulfonate
CID 22436743
3-(2-ethoxyethoxy)propyl 4-methylbenzenesulfonate
CID 139845279
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
triethylsilyl 4-ethylbenzenesulfonate
CID 22104928

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 4-ethylbenzenesulfonate?
The IUPAC name of 3-methoxypropyl 4-ethylbenzenesulfonate (CID 139894241) is 3-methoxypropyl 4-ethylbenzenesulfonate.
What is the SMILES notation for 3-methoxypropyl 4-ethylbenzenesulfonate?
The canonical SMILES for 3-methoxypropyl 4-ethylbenzenesulfonate is CCc1ccc(S(=O)(=O)OCCCOC)cc1.
What is the InChIKey of 3-methoxypropyl 4-ethylbenzenesulfonate?
The InChIKey is AZHXLJHOIUCRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-3-11-5-7-12(8-6-11)17(13,14)16-10-4-9-15-2/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 3-methoxypropyl 4-ethylbenzenesulfonate?
3-methoxypropyl 4-ethylbenzenesulfonate has a molecular weight of 258.34 g/mol, XLogP of 1.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 4-ethylbenzenesulfonate is sourced from PubChem (CID 139894241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).