3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)propyl methanesulfonate

C17H22O5S — CID 86718813

IUPAC3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)propyl methanesulfonate
SMILESCOc1c(C)c(CCCOS(C)(=O)=O)c(OC)c2ccccc12
InChIInChI=1S/C17H22O5S/c1-12-13(10-7-11-22-23(4,18)19)17(21-3)15-9-6-5-8-14(15)16(12)20-2/h5-6,8-9H,7,10-11H2,1-4H3
InChIKeyNBAQYSCQHXWWLQ-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.07
Rot. Bonds7

About 3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)propyl methanesulfonate

3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)propyl methanesulfonate (PubChem CID 86718813) has the molecular formula C17H22O5S and a molecular weight of 338.43 g/mol. Its IUPAC name is 3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)propyl methanesulfonate.

Molecular Properties

Compound Name3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)propyl methanesulfonate
PubChem CID86718813
Molecular FormulaC17H22O5S
Molecular Weight338.43 g/mol
Exact Mass338.12
IUPAC Name3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)propyl methanesulfonate
SMILESCOc1c(C)c(CCCOS(C)(=O)=O)c(OC)c2ccccc12
InChIInChI=1S/C17H22O5S/c1-12-13(10-7-11-22-23(4,18)19)17(21-3)15-9-6-5-8-14(15)16(12)20-2/h5-6,8-9H,7,10-11H2,1-4H3
InChIKeyNBAQYSCQHXWWLQ-UHFFFAOYSA-N
XLogP3.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.07
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'}

Analyze 3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)propyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)propyl methanesulfonate?
The IUPAC name of 3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)propyl methanesulfonate (CID 86718813) is 3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)propyl methanesulfonate.
What is the SMILES notation for 3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)propyl methanesulfonate?
The canonical SMILES for 3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)propyl methanesulfonate is COc1c(C)c(CCCOS(C)(=O)=O)c(OC)c2ccccc12.
What is the InChIKey of 3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)propyl methanesulfonate?
The InChIKey is NBAQYSCQHXWWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5S/c1-12-13(10-7-11-22-23(4,18)19)17(21-3)15-9-6-5-8-14(15)16(12)20-2/h5-6,8-9H,7,10-11H2,1-4H3.
What are the key properties of 3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)propyl methanesulfonate?
3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)propyl methanesulfonate has a molecular weight of 338.43 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)propyl methanesulfonate is sourced from PubChem (CID 86718813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).