ethyl 3-cyclopropyloxy-4-methylbenzenesulfonate

C12H16O4S — CID 175173261

IUPACethyl 3-cyclopropyloxy-4-methylbenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)c(OC2CC2)c1
InChIInChI=1S/C12H16O4S/c1-3-15-17(13,14)11-7-4-9(2)12(8-11)16-10-5-6-10/h4,7-8,10H,3,5-6H2,1-2H3
InChIKeyBATQRRBTXBOTNM-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.26
Rot. Bonds5

About ethyl 3-cyclopropyloxy-4-methylbenzenesulfonate

ethyl 3-cyclopropyloxy-4-methylbenzenesulfonate (PubChem CID 175173261) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is ethyl 3-cyclopropyloxy-4-methylbenzenesulfonate.

Molecular Properties

Compound Nameethyl 3-cyclopropyloxy-4-methylbenzenesulfonate
PubChem CID175173261
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Nameethyl 3-cyclopropyloxy-4-methylbenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)c(OC2CC2)c1
InChIInChI=1S/C12H16O4S/c1-3-15-17(13,14)11-7-4-9(2)12(8-11)16-10-5-6-10/h4,7-8,10H,3,5-6H2,1-2H3
InChIKeyBATQRRBTXBOTNM-UHFFFAOYSA-N
XLogP2.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclopropyloxy-4-methylbenzenesulfonate?
The IUPAC name of ethyl 3-cyclopropyloxy-4-methylbenzenesulfonate (CID 175173261) is ethyl 3-cyclopropyloxy-4-methylbenzenesulfonate.
What is the SMILES notation for ethyl 3-cyclopropyloxy-4-methylbenzenesulfonate?
The canonical SMILES for ethyl 3-cyclopropyloxy-4-methylbenzenesulfonate is CCOS(=O)(=O)c1ccc(C)c(OC2CC2)c1.
What is the InChIKey of ethyl 3-cyclopropyloxy-4-methylbenzenesulfonate?
The InChIKey is BATQRRBTXBOTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-3-15-17(13,14)11-7-4-9(2)12(8-11)16-10-5-6-10/h4,7-8,10H,3,5-6H2,1-2H3.
What are the key properties of ethyl 3-cyclopropyloxy-4-methylbenzenesulfonate?
ethyl 3-cyclopropyloxy-4-methylbenzenesulfonate has a molecular weight of 256.32 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclopropyloxy-4-methylbenzenesulfonate is sourced from PubChem (CID 175173261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).