2-bromo-5-(3-methylsulfanylpropylsulfonyl)benzoic acid

C11H13BrO4S2 — CID 113473596

IUPAC2-bromo-5-(3-methylsulfanylpropylsulfonyl)benzoic acid
SMILESCSCCCS(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C11H13BrO4S2/c1-17-5-2-6-18(15,16)8-3-4-10(12)9(7-8)11(13)14/h3-4,7H,2,5-6H2,1H3,(H,13,14)
InChIKeyNOVXQDVKWHXXGY-UHFFFAOYSA-N
MW353.26 g/mol
LogP2.67
Rot. Bonds6

About 2-bromo-5-(3-methylsulfanylpropylsulfonyl)benzoic acid

2-bromo-5-(3-methylsulfanylpropylsulfonyl)benzoic acid (PubChem CID 113473596) has the molecular formula C11H13BrO4S2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 2-bromo-5-(3-methylsulfanylpropylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(3-methylsulfanylpropylsulfonyl)benzoic acid
PubChem CID113473596
Molecular FormulaC11H13BrO4S2
Molecular Weight353.26 g/mol
Exact Mass351.94
IUPAC Name2-bromo-5-(3-methylsulfanylpropylsulfonyl)benzoic acid
SMILESCSCCCS(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C11H13BrO4S2/c1-17-5-2-6-18(15,16)8-3-4-10(12)9(7-8)11(13)14/h3-4,7H,2,5-6H2,1H3,(H,13,14)
InChIKeyNOVXQDVKWHXXGY-UHFFFAOYSA-N
XLogP2.67
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 43140614
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CID 43140621
2-bromo-5-(3,3,3-trifluoropropylsulfonyl)benzoic acid
CID 64565907
5-(3-amino-2-methyl-3-oxopropyl)sulfonyl-2-bromobenzoic acid
CID 43312331
2-bromo-5-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 43323148
2-bromo-5-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 43323158
2-bromo-5-[(6-methyl-2-pyridinyl)methylsulfonyl]benzoic acid
CID 79263175
2-bromo-5-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid
CID 102881273
2-bromo-5-(dibutylsulfamoyl)benzoic acid
CID 20505984
2-bromo-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid
CID 43140612
4-ethyl-3-(3-methylsulfanylpropylsulfonyl)benzoic acid
CID 113473862

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3-methylsulfanylpropylsulfonyl)benzoic acid?
The IUPAC name of 2-bromo-5-(3-methylsulfanylpropylsulfonyl)benzoic acid (CID 113473596) is 2-bromo-5-(3-methylsulfanylpropylsulfonyl)benzoic acid.
What is the SMILES notation for 2-bromo-5-(3-methylsulfanylpropylsulfonyl)benzoic acid?
The canonical SMILES for 2-bromo-5-(3-methylsulfanylpropylsulfonyl)benzoic acid is CSCCCS(=O)(=O)c1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-(3-methylsulfanylpropylsulfonyl)benzoic acid?
The InChIKey is NOVXQDVKWHXXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO4S2/c1-17-5-2-6-18(15,16)8-3-4-10(12)9(7-8)11(13)14/h3-4,7H,2,5-6H2,1H3,(H,13,14).
What are the key properties of 2-bromo-5-(3-methylsulfanylpropylsulfonyl)benzoic acid?
2-bromo-5-(3-methylsulfanylpropylsulfonyl)benzoic acid has a molecular weight of 353.26 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3-methylsulfanylpropylsulfonyl)benzoic acid is sourced from PubChem (CID 113473596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).