(3-bromo-4-methoxyphenyl)-(4-methylsulfonylphenyl)methanone

C15H13BrO4S — CID 43339877

IUPAC(3-bromo-4-methoxyphenyl)-(4-methylsulfonylphenyl)methanone
SMILESCOc1ccc(C(=O)c2ccc(S(C)(=O)=O)cc2)cc1Br
InChIInChI=1S/C15H13BrO4S/c1-20-14-8-5-11(9-13(14)16)15(17)10-3-6-12(7-4-10)21(2,18)19/h3-9H,1-2H3
InChIKeyINOUNWOWQZFWTM-UHFFFAOYSA-N
MW369.24 g/mol
LogP3.09
Rot. Bonds4

About (3-bromo-4-methoxyphenyl)-(4-methylsulfonylphenyl)methanone

(3-bromo-4-methoxyphenyl)-(4-methylsulfonylphenyl)methanone (PubChem CID 43339877) has the molecular formula C15H13BrO4S and a molecular weight of 369.24 g/mol. Its IUPAC name is (3-bromo-4-methoxyphenyl)-(4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name(3-bromo-4-methoxyphenyl)-(4-methylsulfonylphenyl)methanone
PubChem CID43339877
Molecular FormulaC15H13BrO4S
Molecular Weight369.24 g/mol
Exact Mass367.97
IUPAC Name(3-bromo-4-methoxyphenyl)-(4-methylsulfonylphenyl)methanone
SMILESCOc1ccc(C(=O)c2ccc(S(C)(=O)=O)cc2)cc1Br
InChIInChI=1S/C15H13BrO4S/c1-20-14-8-5-11(9-13(14)16)15(17)10-3-6-12(7-4-10)21(2,18)19/h3-9H,1-2H3
InChIKeyINOUNWOWQZFWTM-UHFFFAOYSA-N
XLogP3.09
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 89089795
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(3-bromo-4-methoxyphenyl)-(3-methoxyphenyl)methanone
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(3,5-dibromo-4-methylphenyl)-(3,4-dimethoxyphenyl)methanone
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(3-bromo-4-methoxyphenyl)-(1H-pyrrol-3-yl)methanone
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(3-bromo-4-methoxyphenyl)-(3-bromo-5-methylphenyl)methanone
CID 104850964
N-[4-(3-bromo-4-methoxybenzoyl)phenyl]-N-methylformamide
CID 61033195
3-bromo-4-methoxybenzenesulfonic acid;hydrochloride
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(3-bromo-4-methoxyphenyl)-(5-chloro-2-methoxyphenyl)methanone
CID 43339859
1-(3-bromo-4-methoxyphenyl)-4-methylsulfonylbutan-1-one
CID 114965163
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Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methoxyphenyl)-(4-methylsulfonylphenyl)methanone?
The IUPAC name of (3-bromo-4-methoxyphenyl)-(4-methylsulfonylphenyl)methanone (CID 43339877) is (3-bromo-4-methoxyphenyl)-(4-methylsulfonylphenyl)methanone.
What is the SMILES notation for (3-bromo-4-methoxyphenyl)-(4-methylsulfonylphenyl)methanone?
The canonical SMILES for (3-bromo-4-methoxyphenyl)-(4-methylsulfonylphenyl)methanone is COc1ccc(C(=O)c2ccc(S(C)(=O)=O)cc2)cc1Br.
What is the InChIKey of (3-bromo-4-methoxyphenyl)-(4-methylsulfonylphenyl)methanone?
The InChIKey is INOUNWOWQZFWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO4S/c1-20-14-8-5-11(9-13(14)16)15(17)10-3-6-12(7-4-10)21(2,18)19/h3-9H,1-2H3.
What are the key properties of (3-bromo-4-methoxyphenyl)-(4-methylsulfonylphenyl)methanone?
(3-bromo-4-methoxyphenyl)-(4-methylsulfonylphenyl)methanone has a molecular weight of 369.24 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methoxyphenyl)-(4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 43339877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).