propyl 3-(2-methoxyethoxy)-4-methylbenzenesulfonate

C13H20O5S — CID 175217951

IUPACpropyl 3-(2-methoxyethoxy)-4-methylbenzenesulfonate
SMILESCCCOS(=O)(=O)c1ccc(C)c(OCCOC)c1
InChIInChI=1S/C13H20O5S/c1-4-7-18-19(14,15)12-6-5-11(2)13(10-12)17-9-8-16-3/h5-6,10H,4,7-9H2,1-3H3
InChIKeyZPJRPBKTTVRPKT-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.14
Rot. Bonds8

About propyl 3-(2-methoxyethoxy)-4-methylbenzenesulfonate

propyl 3-(2-methoxyethoxy)-4-methylbenzenesulfonate (PubChem CID 175217951) has the molecular formula C13H20O5S and a molecular weight of 288.37 g/mol. Its IUPAC name is propyl 3-(2-methoxyethoxy)-4-methylbenzenesulfonate.

Molecular Properties

Compound Namepropyl 3-(2-methoxyethoxy)-4-methylbenzenesulfonate
PubChem CID175217951
Molecular FormulaC13H20O5S
Molecular Weight288.37 g/mol
Exact Mass288.10
IUPAC Namepropyl 3-(2-methoxyethoxy)-4-methylbenzenesulfonate
SMILESCCCOS(=O)(=O)c1ccc(C)c(OCCOC)c1
InChIInChI=1S/C13H20O5S/c1-4-7-18-19(14,15)12-6-5-11(2)13(10-12)17-9-8-16-3/h5-6,10H,4,7-9H2,1-3H3
InChIKeyZPJRPBKTTVRPKT-UHFFFAOYSA-N
XLogP2.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.14
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-(2-methoxyethoxy)ethoxy]-4-methylbenzenesulfonic acid
CID 87126341
propyl 3-(dimethylamino)-4-methylbenzenesulfonate
CID 174903309
ethyl 3-cyclopropyloxy-4-methylbenzenesulfonate
CID 175173261
propyl 3,5-dimethylbenzenesulfonate
CID 139720077
propyl 4-hydroxy-3,5-dimethylbenzenesulfonate
CID 175309410
[3-(2-methoxyethoxy)-4-methylphenyl]methanol
CID 118408450
1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate
CID 161058369
2-(2-methoxyethoxy)-1-methyl-4-propan-2-ylbenzene
CID 112722468
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
propyl 3-(dimethylamino)benzenesulfonate
CID 175275570
ethyl 2-(2-methoxyethoxy)-4-methylbenzenesulfonate
CID 87667048
propyl 3-chlorobenzenesulfonate
CID 71397620

Frequently Asked Questions

What is the IUPAC name of propyl 3-(2-methoxyethoxy)-4-methylbenzenesulfonate?
The IUPAC name of propyl 3-(2-methoxyethoxy)-4-methylbenzenesulfonate (CID 175217951) is propyl 3-(2-methoxyethoxy)-4-methylbenzenesulfonate.
What is the SMILES notation for propyl 3-(2-methoxyethoxy)-4-methylbenzenesulfonate?
The canonical SMILES for propyl 3-(2-methoxyethoxy)-4-methylbenzenesulfonate is CCCOS(=O)(=O)c1ccc(C)c(OCCOC)c1.
What is the InChIKey of propyl 3-(2-methoxyethoxy)-4-methylbenzenesulfonate?
The InChIKey is ZPJRPBKTTVRPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5S/c1-4-7-18-19(14,15)12-6-5-11(2)13(10-12)17-9-8-16-3/h5-6,10H,4,7-9H2,1-3H3.
What are the key properties of propyl 3-(2-methoxyethoxy)-4-methylbenzenesulfonate?
propyl 3-(2-methoxyethoxy)-4-methylbenzenesulfonate has a molecular weight of 288.37 g/mol, XLogP of 2.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(2-methoxyethoxy)-4-methylbenzenesulfonate is sourced from PubChem (CID 175217951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).