methyl 2-[2-[(3-bromophenyl)sulfinylmethyl]phenyl]acetate

C16H15BrO3S — CID 115463274

IUPACmethyl 2-[2-[(3-bromophenyl)sulfinylmethyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CS(=O)c1cccc(Br)c1
InChIInChI=1S/C16H15BrO3S/c1-20-16(18)9-12-5-2-3-6-13(12)11-21(19)15-8-4-7-14(17)10-15/h2-8,10H,9,11H2,1H3
InChIKeyQKWXPOFMYZGVIS-UHFFFAOYSA-N
MW367.26 g/mol
LogP3.47
Rot. Bonds5

About methyl 2-[2-[(3-bromophenyl)sulfinylmethyl]phenyl]acetate

methyl 2-[2-[(3-bromophenyl)sulfinylmethyl]phenyl]acetate (PubChem CID 115463274) has the molecular formula C16H15BrO3S and a molecular weight of 367.26 g/mol. Its IUPAC name is methyl 2-[2-[(3-bromophenyl)sulfinylmethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(3-bromophenyl)sulfinylmethyl]phenyl]acetate
PubChem CID115463274
Molecular FormulaC16H15BrO3S
Molecular Weight367.26 g/mol
Exact Mass365.99
IUPAC Namemethyl 2-[2-[(3-bromophenyl)sulfinylmethyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CS(=O)c1cccc(Br)c1
InChIInChI=1S/C16H15BrO3S/c1-20-16(18)9-12-5-2-3-6-13(12)11-21(19)15-8-4-7-14(17)10-15/h2-8,10H,9,11H2,1H3
InChIKeyQKWXPOFMYZGVIS-UHFFFAOYSA-N
XLogP3.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.26
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2-[(2-fluorophenyl)sulfinylmethyl]phenyl]acetate
CID 115463232
methyl 2-[2-(propylsulfinylmethyl)phenyl]acetate
CID 115463243
methyl 2-[2-(2-methoxyethylsulfinylmethyl)phenyl]acetate
CID 113314708
methyl 2-[2-(2-methylpropylsulfinylmethyl)phenyl]acetate
CID 113314707
methyl 2-[(3-chlorophenyl)sulfinylmethyl]benzoate
CID 82969751
methyl 2-[2-(2-oxopropyl)phenyl]acetate
CID 70551388
3-(3-bromophenyl)sulfinyl-N-methylpropan-1-amine
CID 64657406
methyl 2-[2-(3-methoxypropylsulfinylmethyl)phenyl]acetate
CID 115463281
2-(3-bromophenyl)sulfinyl-1-(3-methoxyphenyl)ethanone
CID 64635118
methyl 2-[4-bromo-2-(methoxymethyl)phenyl]acetate
CID 141482176
2-[2-[(3,4-dimethylphenyl)sulfinylmethyl]phenyl]acetic acid
CID 115463227
2-[(3-bromophenyl)sulfinylmethyl]-4-fluoroaniline
CID 62804254

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(3-bromophenyl)sulfinylmethyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[(3-bromophenyl)sulfinylmethyl]phenyl]acetate (CID 115463274) is methyl 2-[2-[(3-bromophenyl)sulfinylmethyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[(3-bromophenyl)sulfinylmethyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[(3-bromophenyl)sulfinylmethyl]phenyl]acetate is COC(=O)Cc1ccccc1CS(=O)c1cccc(Br)c1.
What is the InChIKey of methyl 2-[2-[(3-bromophenyl)sulfinylmethyl]phenyl]acetate?
The InChIKey is QKWXPOFMYZGVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO3S/c1-20-16(18)9-12-5-2-3-6-13(12)11-21(19)15-8-4-7-14(17)10-15/h2-8,10H,9,11H2,1H3.
What are the key properties of methyl 2-[2-[(3-bromophenyl)sulfinylmethyl]phenyl]acetate?
methyl 2-[2-[(3-bromophenyl)sulfinylmethyl]phenyl]acetate has a molecular weight of 367.26 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(3-bromophenyl)sulfinylmethyl]phenyl]acetate is sourced from PubChem (CID 115463274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).