1-bromo-3-methoxy-5-(4-methylsulfonylphenoxy)benzene

C14H13BrO4S — CID 66682317

IUPAC1-bromo-3-methoxy-5-(4-methylsulfonylphenoxy)benzene
SMILESCOc1cc(Br)cc(Oc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C14H13BrO4S/c1-18-12-7-10(15)8-13(9-12)19-11-3-5-14(6-4-11)20(2,16)17/h3-9H,1-2H3
InChIKeySLMPSRPYLBQNDI-UHFFFAOYSA-N
MW357.23 g/mol
LogP3.65
Rot. Bonds4

About 1-bromo-3-methoxy-5-(4-methylsulfonylphenoxy)benzene

1-bromo-3-methoxy-5-(4-methylsulfonylphenoxy)benzene (PubChem CID 66682317) has the molecular formula C14H13BrO4S and a molecular weight of 357.23 g/mol. Its IUPAC name is 1-bromo-3-methoxy-5-(4-methylsulfonylphenoxy)benzene.

Molecular Properties

Compound Name1-bromo-3-methoxy-5-(4-methylsulfonylphenoxy)benzene
PubChem CID66682317
Molecular FormulaC14H13BrO4S
Molecular Weight357.23 g/mol
Exact Mass355.97
IUPAC Name1-bromo-3-methoxy-5-(4-methylsulfonylphenoxy)benzene
SMILESCOc1cc(Br)cc(Oc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C14H13BrO4S/c1-18-12-7-10(15)8-13(9-12)19-11-3-5-14(6-4-11)20(2,16)17/h3-9H,1-2H3
InChIKeySLMPSRPYLBQNDI-UHFFFAOYSA-N
XLogP3.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-(4-methylsulfonylphenoxy)benzonitrile
CID 102817989
3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 59649435
ethane;1-methoxy-4-(4-methylsulfonylphenyl)benzene
CID 178021932
1-tert-butyl-4-(4-methylsulfonylphenoxy)benzene
CID 153290833
4-bromo-1-(bromomethyl)-2-(4-methylsulfonylphenoxy)benzene
CID 107087837
4-methoxy-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 163575479
1,3-dimethoxy-5-(4-methylphenoxy)benzene
CID 71396747
methyl 3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoate
CID 59649315
[4-(4-methylsulfonylphenoxy)phenyl]methanamine
CID 43806811
1-methoxy-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene
CID 23370545
4-(3-methoxyphenoxy)benzenesulfonyl chloride
CID 18071781
1,3,5-tris(4-bromophenoxy)benzene
CID 102025054

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methoxy-5-(4-methylsulfonylphenoxy)benzene?
The IUPAC name of 1-bromo-3-methoxy-5-(4-methylsulfonylphenoxy)benzene (CID 66682317) is 1-bromo-3-methoxy-5-(4-methylsulfonylphenoxy)benzene.
What is the SMILES notation for 1-bromo-3-methoxy-5-(4-methylsulfonylphenoxy)benzene?
The canonical SMILES for 1-bromo-3-methoxy-5-(4-methylsulfonylphenoxy)benzene is COc1cc(Br)cc(Oc2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of 1-bromo-3-methoxy-5-(4-methylsulfonylphenoxy)benzene?
The InChIKey is SLMPSRPYLBQNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO4S/c1-18-12-7-10(15)8-13(9-12)19-11-3-5-14(6-4-11)20(2,16)17/h3-9H,1-2H3.
What are the key properties of 1-bromo-3-methoxy-5-(4-methylsulfonylphenoxy)benzene?
1-bromo-3-methoxy-5-(4-methylsulfonylphenoxy)benzene has a molecular weight of 357.23 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methoxy-5-(4-methylsulfonylphenoxy)benzene is sourced from PubChem (CID 66682317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).