3-bromo-4-tert-butylbenzenesulfonic acid

C10H13BrO3S — CID 58734579

IUPAC3-bromo-4-tert-butylbenzenesulfonic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)O)cc1Br
InChIInChI=1S/C10H13BrO3S/c1-10(2,3)8-5-4-7(6-9(8)11)15(12,13)14/h4-6H,1-3H3,(H,12,13,14)
InChIKeyODDOTMWTHTVSSF-UHFFFAOYSA-N
MW293.18 g/mol
LogP2.99
Rot. Bonds1

About 3-bromo-4-tert-butylbenzenesulfonic acid

3-bromo-4-tert-butylbenzenesulfonic acid (PubChem CID 58734579) has the molecular formula C10H13BrO3S and a molecular weight of 293.18 g/mol. Its IUPAC name is 3-bromo-4-tert-butylbenzenesulfonic acid.

Molecular Properties

Compound Name3-bromo-4-tert-butylbenzenesulfonic acid
PubChem CID58734579
Molecular FormulaC10H13BrO3S
Molecular Weight293.18 g/mol
Exact Mass291.98
IUPAC Name3-bromo-4-tert-butylbenzenesulfonic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)O)cc1Br
InChIInChI=1S/C10H13BrO3S/c1-10(2,3)8-5-4-7(6-9(8)11)15(12,13)14/h4-6H,1-3H3,(H,12,13,14)
InChIKeyODDOTMWTHTVSSF-UHFFFAOYSA-N
XLogP2.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.18
LogP ≤ 52.99
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

3-bromo-4-methylsulfonylbenzenesulfonic acid
CID 87178375
4-tert-butyl-3-propylbenzenesulfonic acid
CID 141172915
4-amino-3-bromobenzenesulfonic acid
CID 18398323
3-bromo-4-methoxybenzenesulfonic acid;hydrochloride
CID 174435857
4-tert-butyl-3-dodecylbenzenesulfonic acid
CID 168865049
1-tert-butylazulene-5,7-disulfonic acid
CID 151297693
4-bromo-3-methylsulfanylbenzenesulfonic acid
CID 174868028
4-bromo-3-(ethylsulfamoyl)benzenesulfonic acid
CID 175695681
2-(3-bromo-4-tert-butylphenyl)acetic acid
CID 84809323
sodium;4-amino-3,5-dibromobenzenesulfonic acid;hydride
CID 173102273
4-(1-bromo-2,2-dimethylpropyl)benzene-1,3-disulfonic acid
CID 87765653
3-bromo-N-[4-[(3-bromo-4-tert-butylbenzoyl)amino]phenyl]-4-tert-butylbenzamide
CID 3950836

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-tert-butylbenzenesulfonic acid?
The IUPAC name of 3-bromo-4-tert-butylbenzenesulfonic acid (CID 58734579) is 3-bromo-4-tert-butylbenzenesulfonic acid.
What is the SMILES notation for 3-bromo-4-tert-butylbenzenesulfonic acid?
The canonical SMILES for 3-bromo-4-tert-butylbenzenesulfonic acid is CC(C)(C)c1ccc(S(=O)(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-tert-butylbenzenesulfonic acid?
The InChIKey is ODDOTMWTHTVSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO3S/c1-10(2,3)8-5-4-7(6-9(8)11)15(12,13)14/h4-6H,1-3H3,(H,12,13,14).
What are the key properties of 3-bromo-4-tert-butylbenzenesulfonic acid?
3-bromo-4-tert-butylbenzenesulfonic acid has a molecular weight of 293.18 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-tert-butylbenzenesulfonic acid is sourced from PubChem (CID 58734579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).