[5-[(3-bromophenyl)methoxy]-2-ethylphenyl] methanesulfonate

C16H17BrO4S — CID 23501758

IUPAC[5-[(3-bromophenyl)methoxy]-2-ethylphenyl] methanesulfonate
SMILESCCc1ccc(OCc2cccc(Br)c2)cc1OS(C)(=O)=O
InChIInChI=1S/C16H17BrO4S/c1-3-13-7-8-15(10-16(13)21-22(2,18)19)20-11-12-5-4-6-14(17)9-12/h4-10H,3,11H2,1-2H3
InChIKeyKNZZNGUVLJJAGK-UHFFFAOYSA-N
MW385.28 g/mol
LogP3.93
Rot. Bonds6

About [5-[(3-bromophenyl)methoxy]-2-ethylphenyl] methanesulfonate

[5-[(3-bromophenyl)methoxy]-2-ethylphenyl] methanesulfonate (PubChem CID 23501758) has the molecular formula C16H17BrO4S and a molecular weight of 385.28 g/mol. Its IUPAC name is [5-[(3-bromophenyl)methoxy]-2-ethylphenyl] methanesulfonate.

Molecular Properties

Compound Name[5-[(3-bromophenyl)methoxy]-2-ethylphenyl] methanesulfonate
PubChem CID23501758
Molecular FormulaC16H17BrO4S
Molecular Weight385.28 g/mol
Exact Mass384.00
IUPAC Name[5-[(3-bromophenyl)methoxy]-2-ethylphenyl] methanesulfonate
SMILESCCc1ccc(OCc2cccc(Br)c2)cc1OS(C)(=O)=O
InChIInChI=1S/C16H17BrO4S/c1-3-13-7-8-15(10-16(13)21-22(2,18)19)20-11-12-5-4-6-14(17)9-12/h4-10H,3,11H2,1-2H3
InChIKeyKNZZNGUVLJJAGK-UHFFFAOYSA-N
XLogP3.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.28
LogP ≤ 53.93
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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Related Compounds

1-bromo-3-[(3-ethylphenoxy)methyl]benzene
CID 60645294
(4-bromo-2-ethyl-5-phenylmethoxyphenyl) methanesulfonate
CID 54569256
1-bromo-3-[(4-propoxyphenoxy)methyl]benzene
CID 60645272
2-bromo-6-[(3-bromophenyl)methoxy]naphthalene
CID 7786828
1-ethyl-2-methoxy-4-phenylmethoxybenzene
CID 130330824
5-[(3-bromophenyl)methoxy]-2,3-dihydro-1H-indene
CID 60645315
4-[(3-bromophenyl)methoxy]-2-fluoro-1-methylbenzene
CID 107170182
1-[3-[(3-bromophenyl)methoxy]phenyl]propan-1-one
CID 114079103
4-[(3-bromophenyl)methoxy]-2-fluorobenzoic acid
CID 113437320
1-bromo-3-[(4-chlorophenoxy)methyl]benzene
CID 60643956
1-bromo-3-[(4-fluorophenoxy)methyl]benzene
CID 60643983
1-bromo-3-[(4-iodophenoxy)methyl]benzene
CID 60645515

Frequently Asked Questions

What is the IUPAC name of [5-[(3-bromophenyl)methoxy]-2-ethylphenyl] methanesulfonate?
The IUPAC name of [5-[(3-bromophenyl)methoxy]-2-ethylphenyl] methanesulfonate (CID 23501758) is [5-[(3-bromophenyl)methoxy]-2-ethylphenyl] methanesulfonate.
What is the SMILES notation for [5-[(3-bromophenyl)methoxy]-2-ethylphenyl] methanesulfonate?
The canonical SMILES for [5-[(3-bromophenyl)methoxy]-2-ethylphenyl] methanesulfonate is CCc1ccc(OCc2cccc(Br)c2)cc1OS(C)(=O)=O.
What is the InChIKey of [5-[(3-bromophenyl)methoxy]-2-ethylphenyl] methanesulfonate?
The InChIKey is KNZZNGUVLJJAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO4S/c1-3-13-7-8-15(10-16(13)21-22(2,18)19)20-11-12-5-4-6-14(17)9-12/h4-10H,3,11H2,1-2H3.
What are the key properties of [5-[(3-bromophenyl)methoxy]-2-ethylphenyl] methanesulfonate?
[5-[(3-bromophenyl)methoxy]-2-ethylphenyl] methanesulfonate has a molecular weight of 385.28 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-bromophenyl)methoxy]-2-ethylphenyl] methanesulfonate is sourced from PubChem (CID 23501758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).