(3,3-dimethoxycyclobutyl)methyl 4-methylbenzenesulfonate

C14H20O5S — CID 10780584

IUPAC(3,3-dimethoxycyclobutyl)methyl 4-methylbenzenesulfonate
SMILESCOC1(OC)CC(COS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C14H20O5S/c1-11-4-6-13(7-5-11)20(15,16)19-10-12-8-14(9-12,17-2)18-3/h4-7,12H,8-10H2,1-3H3
InChIKeyDAUPKXPABMRUMA-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.10
Rot. Bonds6

About (3,3-dimethoxycyclobutyl)methyl 4-methylbenzenesulfonate

(3,3-dimethoxycyclobutyl)methyl 4-methylbenzenesulfonate (PubChem CID 10780584) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is (3,3-dimethoxycyclobutyl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3,3-dimethoxycyclobutyl)methyl 4-methylbenzenesulfonate
PubChem CID10780584
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Name(3,3-dimethoxycyclobutyl)methyl 4-methylbenzenesulfonate
SMILESCOC1(OC)CC(COS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C14H20O5S/c1-11-4-6-13(7-5-11)20(15,16)19-10-12-8-14(9-12,17-2)18-3/h4-7,12H,8-10H2,1-3H3
InChIKeyDAUPKXPABMRUMA-UHFFFAOYSA-N
XLogP2.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethoxycyclobutyl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (3,3-dimethoxycyclobutyl)methyl 4-methylbenzenesulfonate (CID 10780584) is (3,3-dimethoxycyclobutyl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (3,3-dimethoxycyclobutyl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (3,3-dimethoxycyclobutyl)methyl 4-methylbenzenesulfonate is COC1(OC)CC(COS(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of (3,3-dimethoxycyclobutyl)methyl 4-methylbenzenesulfonate?
The InChIKey is DAUPKXPABMRUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5S/c1-11-4-6-13(7-5-11)20(15,16)19-10-12-8-14(9-12,17-2)18-3/h4-7,12H,8-10H2,1-3H3.
What are the key properties of (3,3-dimethoxycyclobutyl)methyl 4-methylbenzenesulfonate?
(3,3-dimethoxycyclobutyl)methyl 4-methylbenzenesulfonate has a molecular weight of 300.38 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethoxycyclobutyl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10780584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).