(3-bromo-5-methoxy-4-octoxyphenyl)methyl methanesulfonate;ethane

C19H33BrO5S — CID 143216155

IUPAC(3-bromo-5-methoxy-4-octoxyphenyl)methyl methanesulfonate;ethane
SMILESCC.CCCCCCCCOc1c(Br)cc(COS(C)(=O)=O)cc1OC
InChIInChI=1S/C17H27BrO5S.C2H6/c1-4-5-6-7-8-9-10-22-17-15(18)11-14(12-16(17)21-2)13-23-24(3,19)20;1-2/h11-12H,4-10,13H2,1-3H3;1-2H3
InChIKeyKOHBVOXWNSPYCS-UHFFFAOYSA-N
MW453.44 g/mol
LogP5.70
Rot. Bonds12

About (3-bromo-5-methoxy-4-octoxyphenyl)methyl methanesulfonate;ethane

(3-bromo-5-methoxy-4-octoxyphenyl)methyl methanesulfonate;ethane (PubChem CID 143216155) has the molecular formula C19H33BrO5S and a molecular weight of 453.44 g/mol. Its IUPAC name is (3-bromo-5-methoxy-4-octoxyphenyl)methyl methanesulfonate;ethane.

Molecular Properties

Compound Name(3-bromo-5-methoxy-4-octoxyphenyl)methyl methanesulfonate;ethane
PubChem CID143216155
Molecular FormulaC19H33BrO5S
Molecular Weight453.44 g/mol
Exact Mass452.12
IUPAC Name(3-bromo-5-methoxy-4-octoxyphenyl)methyl methanesulfonate;ethane
SMILESCC.CCCCCCCCOc1c(Br)cc(COS(C)(=O)=O)cc1OC
InChIInChI=1S/C17H27BrO5S.C2H6/c1-4-5-6-7-8-9-10-22-17-15(18)11-14(12-16(17)21-2)13-23-24(3,19)20;1-2/h11-12H,4-10,13H2,1-3H3;1-2H3
InChIKeyKOHBVOXWNSPYCS-UHFFFAOYSA-N
XLogP5.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.44
LogP ≤ 55.70
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'}

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Related Compounds

(3-bromo-5-methoxy-4-pentoxyphenyl)methylazanium
CID 7139506
(3-bromo-5-methoxy-4-pentoxyphenyl)methanamine
CID 7139507
5-(bromomethyl)-1-chloro-2-hexoxy-3-methoxybenzene
CID 43324495
5-(bromomethyl)-1-chloro-3-methoxy-2-octoxybenzene
CID 43324494
1-bromo-5-(bromomethyl)-2-(3-fluoropropoxy)-3-methoxybenzene
CID 81114817
1-bromo-5-(bromomethyl)-2-(2-ethoxyethoxy)-3-methoxybenzene
CID 43622794
3-bromo-5-methoxy-4-pentoxybenzonitrile
CID 22682982
5-(hexoxymethyl)-1,2,3-trimethoxybenzene
CID 54336542
(4-heptoxy-3,5-dimethoxyphenyl)methanol
CID 43516772
[3-bromo-4-(2-butoxyethoxy)-5-methoxyphenyl]methanamine
CID 54856586
4-hexoxy-3,5-dimethoxyphenol
CID 10244041
5-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]pentan-1-ol
CID 55053052

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-methoxy-4-octoxyphenyl)methyl methanesulfonate;ethane?
The IUPAC name of (3-bromo-5-methoxy-4-octoxyphenyl)methyl methanesulfonate;ethane (CID 143216155) is (3-bromo-5-methoxy-4-octoxyphenyl)methyl methanesulfonate;ethane.
What is the SMILES notation for (3-bromo-5-methoxy-4-octoxyphenyl)methyl methanesulfonate;ethane?
The canonical SMILES for (3-bromo-5-methoxy-4-octoxyphenyl)methyl methanesulfonate;ethane is CC.CCCCCCCCOc1c(Br)cc(COS(C)(=O)=O)cc1OC.
What is the InChIKey of (3-bromo-5-methoxy-4-octoxyphenyl)methyl methanesulfonate;ethane?
The InChIKey is KOHBVOXWNSPYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrO5S.C2H6/c1-4-5-6-7-8-9-10-22-17-15(18)11-14(12-16(17)21-2)13-23-24(3,19)20;1-2/h11-12H,4-10,13H2,1-3H3;1-2H3.
What are the key properties of (3-bromo-5-methoxy-4-octoxyphenyl)methyl methanesulfonate;ethane?
(3-bromo-5-methoxy-4-octoxyphenyl)methyl methanesulfonate;ethane has a molecular weight of 453.44 g/mol, XLogP of 5.70, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-methoxy-4-octoxyphenyl)methyl methanesulfonate;ethane is sourced from PubChem (CID 143216155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).