3-bromo-4-(3-methylbutan-2-ylsulfonylmethyl)benzoic acid

C13H17BrO4S — CID 107746637

IUPAC3-bromo-4-(3-methylbutan-2-ylsulfonylmethyl)benzoic acid
SMILESCC(C)C(C)S(=O)(=O)Cc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C13H17BrO4S/c1-8(2)9(3)19(17,18)7-11-5-4-10(13(15)16)6-12(11)14/h4-6,8-9H,7H2,1-3H3,(H,15,16)
InChIKeySDZDYQLXGMTXDD-UHFFFAOYSA-N
MW349.25 g/mol
LogP3.11
Rot. Bonds5

About 3-bromo-4-(3-methylbutan-2-ylsulfonylmethyl)benzoic acid

3-bromo-4-(3-methylbutan-2-ylsulfonylmethyl)benzoic acid (PubChem CID 107746637) has the molecular formula C13H17BrO4S and a molecular weight of 349.25 g/mol. Its IUPAC name is 3-bromo-4-(3-methylbutan-2-ylsulfonylmethyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(3-methylbutan-2-ylsulfonylmethyl)benzoic acid
PubChem CID107746637
Molecular FormulaC13H17BrO4S
Molecular Weight349.25 g/mol
Exact Mass348.00
IUPAC Name3-bromo-4-(3-methylbutan-2-ylsulfonylmethyl)benzoic acid
SMILESCC(C)C(C)S(=O)(=O)Cc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C13H17BrO4S/c1-8(2)9(3)19(17,18)7-11-5-4-10(13(15)16)6-12(11)14/h4-6,8-9H,7H2,1-3H3,(H,15,16)
InChIKeySDZDYQLXGMTXDD-UHFFFAOYSA-N
XLogP3.11
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[(4-methylphenyl)sulfonylmethyl]benzoic acid
CID 102766341
3-bromo-4-(2-oxopropyl)benzoic acid
CID 131211754
3-bromo-4-[(2-bromophenyl)sulfonylmethyl]benzoic acid
CID 102766346
3-bromo-4-(chloromethyl)benzoic acid
CID 91883093
3-bromo-4-[(3-bromophenyl)sulfonylmethyl]benzoic acid
CID 102766373
3-bromo-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzoic acid
CID 107770164
3-bromo-4-(butan-2-ylsulfanylmethyl)benzoic acid
CID 102765686
3-bromo-4-(3-methylbutan-2-ylsulfanyl)benzoic acid
CID 107757940
3-bromo-4-[(3-fluorophenyl)sulfonylmethyl]benzoic acid
CID 102766383
3-bromo-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzoic acid
CID 102768111
3-bromo-4-[[pentyl(propan-2-yl)amino]methyl]benzoic acid
CID 102767374
4-bromo-3-[[di(propan-2-yl)amino]methyl]benzoic acid
CID 165452110

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-methylbutan-2-ylsulfonylmethyl)benzoic acid?
The IUPAC name of 3-bromo-4-(3-methylbutan-2-ylsulfonylmethyl)benzoic acid (CID 107746637) is 3-bromo-4-(3-methylbutan-2-ylsulfonylmethyl)benzoic acid.
What is the SMILES notation for 3-bromo-4-(3-methylbutan-2-ylsulfonylmethyl)benzoic acid?
The canonical SMILES for 3-bromo-4-(3-methylbutan-2-ylsulfonylmethyl)benzoic acid is CC(C)C(C)S(=O)(=O)Cc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-(3-methylbutan-2-ylsulfonylmethyl)benzoic acid?
The InChIKey is SDZDYQLXGMTXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO4S/c1-8(2)9(3)19(17,18)7-11-5-4-10(13(15)16)6-12(11)14/h4-6,8-9H,7H2,1-3H3,(H,15,16).
What are the key properties of 3-bromo-4-(3-methylbutan-2-ylsulfonylmethyl)benzoic acid?
3-bromo-4-(3-methylbutan-2-ylsulfonylmethyl)benzoic acid has a molecular weight of 349.25 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-methylbutan-2-ylsulfonylmethyl)benzoic acid is sourced from PubChem (CID 107746637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).