2-[4-[(3-bromophenyl)sulfonylmethyl]phenyl]acetic acid

C15H13BrO4S — CID 105345580

IUPAC2-[4-[(3-bromophenyl)sulfonylmethyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CS(=O)(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C15H13BrO4S/c16-13-2-1-3-14(9-13)21(19,20)10-12-6-4-11(5-7-12)8-15(17)18/h1-7,9H,8,10H2,(H,17,18)
InChIKeyOCGHJCZJSKQPQI-UHFFFAOYSA-N
MW369.24 g/mol
LogP3.05
Rot. Bonds5

About 2-[4-[(3-bromophenyl)sulfonylmethyl]phenyl]acetic acid

2-[4-[(3-bromophenyl)sulfonylmethyl]phenyl]acetic acid (PubChem CID 105345580) has the molecular formula C15H13BrO4S and a molecular weight of 369.24 g/mol. Its IUPAC name is 2-[4-[(3-bromophenyl)sulfonylmethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-bromophenyl)sulfonylmethyl]phenyl]acetic acid
PubChem CID105345580
Molecular FormulaC15H13BrO4S
Molecular Weight369.24 g/mol
Exact Mass367.97
IUPAC Name2-[4-[(3-bromophenyl)sulfonylmethyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CS(=O)(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C15H13BrO4S/c16-13-2-1-3-14(9-13)21(19,20)10-12-6-4-11(5-7-12)8-15(17)18/h1-7,9H,8,10H2,(H,17,18)
InChIKeyOCGHJCZJSKQPQI-UHFFFAOYSA-N
XLogP3.05
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 14442101
2-[4-[(4-bromophenyl)sulfonylmethyl]phenyl]acetic acid
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3-bromo-4-[(3-bromophenyl)sulfonylmethyl]benzoic acid
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2-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]acetic acid
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CID 114486162
2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345550
5-[(3-bromophenyl)sulfonylmethyl]-2-chloroaniline
CID 62805338
5-[(3-bromophenyl)sulfonylmethyl]thiophene-2-carboxylic acid
CID 63378264
2-[4-[(3-bromophenyl)methoxymethyl]phenyl]acetic acid
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2-(3-bromophenyl)sulfonyl-1-phenylethanone
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2-[2-[(3-bromophenyl)sulfonylamino]phenyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-bromophenyl)sulfonylmethyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(3-bromophenyl)sulfonylmethyl]phenyl]acetic acid (CID 105345580) is 2-[4-[(3-bromophenyl)sulfonylmethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3-bromophenyl)sulfonylmethyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(3-bromophenyl)sulfonylmethyl]phenyl]acetic acid is O=C(O)Cc1ccc(CS(=O)(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of 2-[4-[(3-bromophenyl)sulfonylmethyl]phenyl]acetic acid?
The InChIKey is OCGHJCZJSKQPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO4S/c16-13-2-1-3-14(9-13)21(19,20)10-12-6-4-11(5-7-12)8-15(17)18/h1-7,9H,8,10H2,(H,17,18).
What are the key properties of 2-[4-[(3-bromophenyl)sulfonylmethyl]phenyl]acetic acid?
2-[4-[(3-bromophenyl)sulfonylmethyl]phenyl]acetic acid has a molecular weight of 369.24 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-bromophenyl)sulfonylmethyl]phenyl]acetic acid is sourced from PubChem (CID 105345580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).