[4-methyl-3-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxymethyl]phenyl] methanesulfonate

C19H20O5S — CID 159623550

IUPAC[4-methyl-3-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxymethyl]phenyl] methanesulfonate
SMILESCc1ccc(OS(C)(=O)=O)cc1COc1ccc2c(c1)C(=O)CCC2
InChIInChI=1S/C19H20O5S/c1-13-6-8-17(24-25(2,21)22)10-15(13)12-23-16-9-7-14-4-3-5-19(20)18(14)11-16/h6-11H,3-5,12H2,1-2H3
InChIKeyNSBQQGZYYQMGHV-UHFFFAOYSA-N
MW360.43 g/mol
LogP3.43
Rot. Bonds5

About [4-methyl-3-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxymethyl]phenyl] methanesulfonate

[4-methyl-3-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxymethyl]phenyl] methanesulfonate (PubChem CID 159623550) has the molecular formula C19H20O5S and a molecular weight of 360.43 g/mol. Its IUPAC name is [4-methyl-3-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxymethyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-methyl-3-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxymethyl]phenyl] methanesulfonate
PubChem CID159623550
Molecular FormulaC19H20O5S
Molecular Weight360.43 g/mol
Exact Mass360.10
IUPAC Name[4-methyl-3-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxymethyl]phenyl] methanesulfonate
SMILESCc1ccc(OS(C)(=O)=O)cc1COc1ccc2c(c1)C(=O)CCC2
InChIInChI=1S/C19H20O5S/c1-13-6-8-17(24-25(2,21)22)10-15(13)12-23-16-9-7-14-4-3-5-19(20)18(14)11-16/h6-11H,3-5,12H2,1-2H3
InChIKeyNSBQQGZYYQMGHV-UHFFFAOYSA-N
XLogP3.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-methyl-3-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxymethyl]phenyl] methanesulfonate with MolForge

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Related Compounds

7-[(5-bromo-2-iodophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 118573502
7-(pyridin-4-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 18973211
7-[(1-methylpyrazol-3-yl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 114090592
7-(2-propan-2-yloxyethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 114090636
6-[(4-methoxyphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 54107064
7-[(5-acetyl-2-bromophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one;1-[4-bromo-3-(bromomethyl)phenyl]ethanone;7-hydroxy-3,4-dihydro-2H-naphthalen-1-one;methane
CID 161254568
6-[(4-chloro-2-fluorophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 114849263
N-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)methanesulfonamide
CID 14985976
6-(ethoxymethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 65369803
5-[(5-hydroxy-2-methylphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 123450059
2-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxy]butanoic acid
CID 70243662
6-[(2,6-difluorophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 103981660

Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxymethyl]phenyl] methanesulfonate?
The IUPAC name of [4-methyl-3-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxymethyl]phenyl] methanesulfonate (CID 159623550) is [4-methyl-3-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxymethyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-methyl-3-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxymethyl]phenyl] methanesulfonate?
The canonical SMILES for [4-methyl-3-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxymethyl]phenyl] methanesulfonate is Cc1ccc(OS(C)(=O)=O)cc1COc1ccc2c(c1)C(=O)CCC2.
What is the InChIKey of [4-methyl-3-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxymethyl]phenyl] methanesulfonate?
The InChIKey is NSBQQGZYYQMGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5S/c1-13-6-8-17(24-25(2,21)22)10-15(13)12-23-16-9-7-14-4-3-5-19(20)18(14)11-16/h6-11H,3-5,12H2,1-2H3.
What are the key properties of [4-methyl-3-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxymethyl]phenyl] methanesulfonate?
[4-methyl-3-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxymethyl]phenyl] methanesulfonate has a molecular weight of 360.43 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxymethyl]phenyl] methanesulfonate is sourced from PubChem (CID 159623550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).