3-propan-2-yloxypropyl 4-methylbenzenesulfonate

C13H20O4S — CID 87407021

IUPAC3-propan-2-yloxypropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCOC(C)C)cc1
InChIInChI=1S/C13H20O4S/c1-11(2)16-9-4-10-17-18(14,15)13-7-5-12(3)6-8-13/h5-8,11H,4,9-10H2,1-3H3
InChIKeyIEOLDZTTZBARHX-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.52
Rot. Bonds7

About 3-propan-2-yloxypropyl 4-methylbenzenesulfonate

3-propan-2-yloxypropyl 4-methylbenzenesulfonate (PubChem CID 87407021) has the molecular formula C13H20O4S and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-propan-2-yloxypropyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-propan-2-yloxypropyl 4-methylbenzenesulfonate
PubChem CID87407021
Molecular FormulaC13H20O4S
Molecular Weight272.37 g/mol
Exact Mass272.11
IUPAC Name3-propan-2-yloxypropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCOC(C)C)cc1
InChIInChI=1S/C13H20O4S/c1-11(2)16-9-4-10-17-18(14,15)13-7-5-12(3)6-8-13/h5-8,11H,4,9-10H2,1-3H3
InChIKeyIEOLDZTTZBARHX-UHFFFAOYSA-N
XLogP2.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.52
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

4-propan-2-yloxybutyl benzenesulfonate
CID 139894253
3-[4-(4-propan-2-yloxybutanoylamino)phenoxy]propyl 4-methylbenzenesulfonate
CID 139895594
4-aminopentyl 4-methylbenzenesulfonate
CID 139903943
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
6-pentoxyheptyl 4-methylbenzenesulfonate
CID 23366377
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
CID 59014857
CID 59014857
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
3-(2-ethoxyethoxy)propyl 4-methylbenzenesulfonate
CID 139845279
6-tri(propan-2-yl)silyloxyhexyl 4-methylbenzenesulfonate
CID 54672398
[(2R)-2-butoxypropyl] 4-methylbenzenesulfonate
CID 54364597

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yloxypropyl 4-methylbenzenesulfonate?
The IUPAC name of 3-propan-2-yloxypropyl 4-methylbenzenesulfonate (CID 87407021) is 3-propan-2-yloxypropyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-propan-2-yloxypropyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-propan-2-yloxypropyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCOC(C)C)cc1.
What is the InChIKey of 3-propan-2-yloxypropyl 4-methylbenzenesulfonate?
The InChIKey is IEOLDZTTZBARHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4S/c1-11(2)16-9-4-10-17-18(14,15)13-7-5-12(3)6-8-13/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of 3-propan-2-yloxypropyl 4-methylbenzenesulfonate?
3-propan-2-yloxypropyl 4-methylbenzenesulfonate has a molecular weight of 272.37 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxypropyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87407021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).