3-bromo-4-methyl-2-(3-methylbutyl)benzenesulfonic acid

C12H17BrO3S — CID 175532559

IUPAC3-bromo-4-methyl-2-(3-methylbutyl)benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCC(C)C)c1Br
InChIInChI=1S/C12H17BrO3S/c1-8(2)4-6-10-11(17(14,15)16)7-5-9(3)12(10)13/h5,7-8H,4,6H2,1-3H3,(H,14,15,16)
InChIKeyCNGZHINVRSJUKX-UHFFFAOYSA-N
MW321.24 g/mol
LogP3.59
Rot. Bonds4

About 3-bromo-4-methyl-2-(3-methylbutyl)benzenesulfonic acid

3-bromo-4-methyl-2-(3-methylbutyl)benzenesulfonic acid (PubChem CID 175532559) has the molecular formula C12H17BrO3S and a molecular weight of 321.24 g/mol. Its IUPAC name is 3-bromo-4-methyl-2-(3-methylbutyl)benzenesulfonic acid.

Molecular Properties

Compound Name3-bromo-4-methyl-2-(3-methylbutyl)benzenesulfonic acid
PubChem CID175532559
Molecular FormulaC12H17BrO3S
Molecular Weight321.24 g/mol
Exact Mass320.01
IUPAC Name3-bromo-4-methyl-2-(3-methylbutyl)benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCC(C)C)c1Br
InChIInChI=1S/C12H17BrO3S/c1-8(2)4-6-10-11(17(14,15)16)7-5-9(3)12(10)13/h5,7-8H,4,6H2,1-3H3,(H,14,15,16)
InChIKeyCNGZHINVRSJUKX-UHFFFAOYSA-N
XLogP3.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-Bromo-2,4-dimethylbenzenesulfonyl chloride
CID 50876031
5-Bromo-2,4-dimethylbenzene-1-sulfonyl fluoride
CID 139022539
5-Bromo-2-(2-methylpropyl)benzene-1-sulfonyl chloride
CID 155820878
3-Bromo-2,4,5-trimethyl-1-sulfobenzene
CID 12095363
3,5-Dibromo-4-dodecylbenzenesulfonic acid
CID 58734816
2-[3-(2-Bromo-5-fluorophenyl)-5-(5-methyl-2-sulfophenyl)pentyl]-4-methylbenzenesulfonic acid
CID 177724120
3-Bromo-2-(2-fluoroethyl)benzenesulfonate
CID 53417074
3-Bromo-2-(2-fluoroethyl)benzenesulfonic acid
CID 53417075
3-Bromo-2-methylbenzenesulfinic acid
CID 69894073
3-Bromo-6-fluoro-2,4-dimethylbenzenesulfonyl chloride
CID 154814252
2-[2-[2-Bromo-5-(trifluoromethyl)phenyl]ethyl]-4-methylbenzenesulfonic acid
CID 157353006
3-Bromo-6-fluoro-2,4-dimethylbenzene-1-sulfonyl fluoride
CID 165524996

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-2-(3-methylbutyl)benzenesulfonic acid?
The IUPAC name of 3-bromo-4-methyl-2-(3-methylbutyl)benzenesulfonic acid (CID 175532559) is 3-bromo-4-methyl-2-(3-methylbutyl)benzenesulfonic acid.
What is the SMILES notation for 3-bromo-4-methyl-2-(3-methylbutyl)benzenesulfonic acid?
The canonical SMILES for 3-bromo-4-methyl-2-(3-methylbutyl)benzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CCC(C)C)c1Br.
What is the InChIKey of 3-bromo-4-methyl-2-(3-methylbutyl)benzenesulfonic acid?
The InChIKey is CNGZHINVRSJUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO3S/c1-8(2)4-6-10-11(17(14,15)16)7-5-9(3)12(10)13/h5,7-8H,4,6H2,1-3H3,(H,14,15,16).
What are the key properties of 3-bromo-4-methyl-2-(3-methylbutyl)benzenesulfonic acid?
3-bromo-4-methyl-2-(3-methylbutyl)benzenesulfonic acid has a molecular weight of 321.24 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-2-(3-methylbutyl)benzenesulfonic acid is sourced from PubChem (CID 175532559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).