3-bromo-5-methoxy-4-(3-methylsulfonylpropoxy)benzoic acid

C12H15BrO6S — CID 63191880

IUPAC3-bromo-5-methoxy-4-(3-methylsulfonylpropoxy)benzoic acid
SMILESCOc1cc(C(=O)O)cc(Br)c1OCCCS(C)(=O)=O
InChIInChI=1S/C12H15BrO6S/c1-18-10-7-8(12(14)15)6-9(13)11(10)19-4-3-5-20(2,16)17/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyWMXSFJBNTRXPEO-UHFFFAOYSA-N
MW367.22 g/mol
LogP1.97
Rot. Bonds7

About 3-bromo-5-methoxy-4-(3-methylsulfonylpropoxy)benzoic acid

3-bromo-5-methoxy-4-(3-methylsulfonylpropoxy)benzoic acid (PubChem CID 63191880) has the molecular formula C12H15BrO6S and a molecular weight of 367.22 g/mol. Its IUPAC name is 3-bromo-5-methoxy-4-(3-methylsulfonylpropoxy)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-methoxy-4-(3-methylsulfonylpropoxy)benzoic acid
PubChem CID63191880
Molecular FormulaC12H15BrO6S
Molecular Weight367.22 g/mol
Exact Mass365.98
IUPAC Name3-bromo-5-methoxy-4-(3-methylsulfonylpropoxy)benzoic acid
SMILESCOc1cc(C(=O)O)cc(Br)c1OCCCS(C)(=O)=O
InChIInChI=1S/C12H15BrO6S/c1-18-10-7-8(12(14)15)6-9(13)11(10)19-4-3-5-20(2,16)17/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyWMXSFJBNTRXPEO-UHFFFAOYSA-N
XLogP1.97
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.22
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
3-bromo-5-methoxy-4-(2-phenylethoxy)benzoic acid
CID 22684628
3-bromo-5-methoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid
CID 116616068
3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)benzoic acid
CID 43622512
4-(2-ethylsulfonylethoxy)-3,5-dimethoxybenzoic acid
CID 43807853
1,3-dibromo-5-(bromomethyl)-2-(3-methylsulfonylpropoxy)benzene
CID 107745698
3-bromo-5-ethoxy-4-(2-methoxyethoxy)benzoic acid
CID 43627109
3-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid
CID 63190588
4-(3-amino-2-methyl-3-oxopropoxy)-3-bromo-5-methoxybenzoic acid
CID 43622519
3-bromo-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-methoxybenzoic acid
CID 43622520
3,4-dibromo-5-methoxybenzoic acid
CID 171002426
3,5-dimethoxy-4-octadecoxybenzoic acid
CID 70585475

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-4-(3-methylsulfonylpropoxy)benzoic acid?
The IUPAC name of 3-bromo-5-methoxy-4-(3-methylsulfonylpropoxy)benzoic acid (CID 63191880) is 3-bromo-5-methoxy-4-(3-methylsulfonylpropoxy)benzoic acid.
What is the SMILES notation for 3-bromo-5-methoxy-4-(3-methylsulfonylpropoxy)benzoic acid?
The canonical SMILES for 3-bromo-5-methoxy-4-(3-methylsulfonylpropoxy)benzoic acid is COc1cc(C(=O)O)cc(Br)c1OCCCS(C)(=O)=O.
What is the InChIKey of 3-bromo-5-methoxy-4-(3-methylsulfonylpropoxy)benzoic acid?
The InChIKey is WMXSFJBNTRXPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO6S/c1-18-10-7-8(12(14)15)6-9(13)11(10)19-4-3-5-20(2,16)17/h6-7H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 3-bromo-5-methoxy-4-(3-methylsulfonylpropoxy)benzoic acid?
3-bromo-5-methoxy-4-(3-methylsulfonylpropoxy)benzoic acid has a molecular weight of 367.22 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-4-(3-methylsulfonylpropoxy)benzoic acid is sourced from PubChem (CID 63191880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).