1-(bromomethyl)-2-(2-methylsulfonylethoxy)naphthalene

C14H15BrO3S — CID 54915025

IUPAC1-(bromomethyl)-2-(2-methylsulfonylethoxy)naphthalene
SMILESCS(=O)(=O)CCOc1ccc2ccccc2c1CBr
InChIInChI=1S/C14H15BrO3S/c1-19(16,17)9-8-18-14-7-6-11-4-2-3-5-12(11)13(14)10-15/h2-7H,8-10H2,1H3
InChIKeyHKTFCHVUDIORMT-UHFFFAOYSA-N
MW343.24 g/mol
LogP3.16
Rot. Bonds5

About 1-(bromomethyl)-2-(2-methylsulfonylethoxy)naphthalene

1-(bromomethyl)-2-(2-methylsulfonylethoxy)naphthalene (PubChem CID 54915025) has the molecular formula C14H15BrO3S and a molecular weight of 343.24 g/mol. Its IUPAC name is 1-(bromomethyl)-2-(2-methylsulfonylethoxy)naphthalene.

Molecular Properties

Compound Name1-(bromomethyl)-2-(2-methylsulfonylethoxy)naphthalene
PubChem CID54915025
Molecular FormulaC14H15BrO3S
Molecular Weight343.24 g/mol
Exact Mass341.99
IUPAC Name1-(bromomethyl)-2-(2-methylsulfonylethoxy)naphthalene
SMILESCS(=O)(=O)CCOc1ccc2ccccc2c1CBr
InChIInChI=1S/C14H15BrO3S/c1-19(16,17)9-8-18-14-7-6-11-4-2-3-5-12(11)13(14)10-15/h2-7H,8-10H2,1H3
InChIKeyHKTFCHVUDIORMT-UHFFFAOYSA-N
XLogP3.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-2-(2-fluoroethoxy)naphthalene
CID 80696064
1-(bromomethyl)-2-hexoxynaphthalene
CID 43505804
4,4,5,5-tetramethyl-2-[2-(2-methylsulfonylethoxy)naphthalen-1-yl]-1,3,2-dioxaborolane
CID 113249363
2-[1-[(2-methoxynaphthalen-1-yl)methyl]naphthalen-2-yl]oxyethyl methanesulfonate
CID 166589868
2-(bromomethyl)-1-chloro-3-(3-methylsulfonylpropoxy)benzene
CID 114320876
1-(2-methylsulfonylethoxy)naphthalene-2-carboxylic acid
CID 60693277
1-(bromomethyl)-2-phenoxynaphthalene
CID 142635993
1-ethyl-2-propoxynaphthalene
CID 129259410
4-(bromomethyl)-1-methoxy-2-(2-methylsulfonylethoxy)benzene
CID 54914887
4-(bromomethyl)-2-fluoro-1-(2-methylsulfonylethoxy)benzene
CID 107691591
2-(bromomethyl)-4-methoxy-1-(2-methylsulfonylethoxy)benzene
CID 61057805
1-bromo-3-(bromomethyl)-2-(2-methylsulfonylethoxy)benzene
CID 61392210

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-(2-methylsulfonylethoxy)naphthalene?
The IUPAC name of 1-(bromomethyl)-2-(2-methylsulfonylethoxy)naphthalene (CID 54915025) is 1-(bromomethyl)-2-(2-methylsulfonylethoxy)naphthalene.
What is the SMILES notation for 1-(bromomethyl)-2-(2-methylsulfonylethoxy)naphthalene?
The canonical SMILES for 1-(bromomethyl)-2-(2-methylsulfonylethoxy)naphthalene is CS(=O)(=O)CCOc1ccc2ccccc2c1CBr.
What is the InChIKey of 1-(bromomethyl)-2-(2-methylsulfonylethoxy)naphthalene?
The InChIKey is HKTFCHVUDIORMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO3S/c1-19(16,17)9-8-18-14-7-6-11-4-2-3-5-12(11)13(14)10-15/h2-7H,8-10H2,1H3.
What are the key properties of 1-(bromomethyl)-2-(2-methylsulfonylethoxy)naphthalene?
1-(bromomethyl)-2-(2-methylsulfonylethoxy)naphthalene has a molecular weight of 343.24 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-(2-methylsulfonylethoxy)naphthalene is sourced from PubChem (CID 54915025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).