2-[4-[(2-bromophenyl)sulfinylmethyl]phenyl]propanoic acid

C16H15BrO3S — CID 105346254

IUPAC2-[4-[(2-bromophenyl)sulfinylmethyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CS(=O)c2ccccc2Br)cc1
InChIInChI=1S/C16H15BrO3S/c1-11(16(18)19)13-8-6-12(7-9-13)10-21(20)15-5-3-2-4-14(15)17/h2-9,11H,10H2,1H3,(H,18,19)
InChIKeyKJGFDJHAPBVRPC-UHFFFAOYSA-N
MW367.26 g/mol
LogP3.94
Rot. Bonds5

About 2-[4-[(2-bromophenyl)sulfinylmethyl]phenyl]propanoic acid

2-[4-[(2-bromophenyl)sulfinylmethyl]phenyl]propanoic acid (PubChem CID 105346254) has the molecular formula C16H15BrO3S and a molecular weight of 367.26 g/mol. Its IUPAC name is 2-[4-[(2-bromophenyl)sulfinylmethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(2-bromophenyl)sulfinylmethyl]phenyl]propanoic acid
PubChem CID105346254
Molecular FormulaC16H15BrO3S
Molecular Weight367.26 g/mol
Exact Mass365.99
IUPAC Name2-[4-[(2-bromophenyl)sulfinylmethyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CS(=O)c2ccccc2Br)cc1
InChIInChI=1S/C16H15BrO3S/c1-11(16(18)19)13-8-6-12(7-9-13)10-21(20)15-5-3-2-4-14(15)17/h2-9,11H,10H2,1H3,(H,18,19)
InChIKeyKJGFDJHAPBVRPC-UHFFFAOYSA-N
XLogP3.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.26
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[(2-bromoanilino)methyl]phenyl]propanoic acid
CID 103234406
2-phenylpropanoic acid;hydrate
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methane;(2R)-2-phenylpropanoic acid
CID 162174165
2-phenylpropanoic acid;dihydrochloride
CID 162109025
ethane-1,2-diol;2-phenylpropanoic acid
CID 175461834
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
2-[4-(benzylsulfanylmethyl)phenyl]propanoic acid
CID 105345065
2-[4-(1-phenylethoxymethyl)phenyl]propanoic acid
CID 105344853
bis(3-phenylbutan-2-one);2-phenylpropanoic acid
CID 143307414
1-bromo-2-(1-phenylethylsulfinyl)benzene
CID 75512158
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
(2R)-2-[4-(sulfanylmethyl)phenyl]propanoic acid
CID 141071561

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-bromophenyl)sulfinylmethyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(2-bromophenyl)sulfinylmethyl]phenyl]propanoic acid (CID 105346254) is 2-[4-[(2-bromophenyl)sulfinylmethyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(2-bromophenyl)sulfinylmethyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(2-bromophenyl)sulfinylmethyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CS(=O)c2ccccc2Br)cc1.
What is the InChIKey of 2-[4-[(2-bromophenyl)sulfinylmethyl]phenyl]propanoic acid?
The InChIKey is KJGFDJHAPBVRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO3S/c1-11(16(18)19)13-8-6-12(7-9-13)10-21(20)15-5-3-2-4-14(15)17/h2-9,11H,10H2,1H3,(H,18,19).
What are the key properties of 2-[4-[(2-bromophenyl)sulfinylmethyl]phenyl]propanoic acid?
2-[4-[(2-bromophenyl)sulfinylmethyl]phenyl]propanoic acid has a molecular weight of 367.26 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-bromophenyl)sulfinylmethyl]phenyl]propanoic acid is sourced from PubChem (CID 105346254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).