3-bromo-2-tert-butylbenzenesulfonic acid

C10H13BrO3S — CID 174858905

IUPAC3-bromo-2-tert-butylbenzenesulfonic acid
SMILESCC(C)(C)c1c(Br)cccc1S(=O)(=O)O
InChIInChI=1S/C10H13BrO3S/c1-10(2,3)9-7(11)5-4-6-8(9)15(12,13)14/h4-6H,1-3H3,(H,12,13,14)
InChIKeyUVJDPGQSDRLLIL-UHFFFAOYSA-N
MW293.18 g/mol
LogP2.99
Rot. Bonds1

About 3-bromo-2-tert-butylbenzenesulfonic acid

3-bromo-2-tert-butylbenzenesulfonic acid (PubChem CID 174858905) has the molecular formula C10H13BrO3S and a molecular weight of 293.18 g/mol. Its IUPAC name is 3-bromo-2-tert-butylbenzenesulfonic acid.

Molecular Properties

Compound Name3-bromo-2-tert-butylbenzenesulfonic acid
PubChem CID174858905
Molecular FormulaC10H13BrO3S
Molecular Weight293.18 g/mol
Exact Mass291.98
IUPAC Name3-bromo-2-tert-butylbenzenesulfonic acid
SMILESCC(C)(C)c1c(Br)cccc1S(=O)(=O)O
InChIInChI=1S/C10H13BrO3S/c1-10(2,3)9-7(11)5-4-6-8(9)15(12,13)14/h4-6H,1-3H3,(H,12,13,14)
InChIKeyUVJDPGQSDRLLIL-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

2-tert-butyl-3-ethenylbenzenesulfonic acid
CID 19021303
3-bromo-2-methoxybenzenesulfonic acid
CID 174958366
3-bromo-2-propan-2-yloxybenzenesulfonic acid
CID 174951694
3-bromo-2-(2-bromoethyl)benzenesulfonic acid
CID 53416711
2-methylbenzenesulfonic acid
CID 6925
2-(2-bromopropan-2-yloxy)benzenesulfonic acid;hydrochloride
CID 174951695
(3-bromo-2-tert-butylphenyl) carbamate
CID 153406266
2-methylbenzenesulfonic acid;hydroiodide
CID 173271723
ethane;2-methylbenzenesulfonic acid
CID 54049338
2-methylbenzenesulfonic acid;nickel
CID 174250296
3,5-dibromonaphthalene-1-sulfonic acid
CID 141427392
5,8-ditert-butylnaphthalene-1-sulfonic acid
CID 58734574

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-tert-butylbenzenesulfonic acid?
The IUPAC name of 3-bromo-2-tert-butylbenzenesulfonic acid (CID 174858905) is 3-bromo-2-tert-butylbenzenesulfonic acid.
What is the SMILES notation for 3-bromo-2-tert-butylbenzenesulfonic acid?
The canonical SMILES for 3-bromo-2-tert-butylbenzenesulfonic acid is CC(C)(C)c1c(Br)cccc1S(=O)(=O)O.
What is the InChIKey of 3-bromo-2-tert-butylbenzenesulfonic acid?
The InChIKey is UVJDPGQSDRLLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO3S/c1-10(2,3)9-7(11)5-4-6-8(9)15(12,13)14/h4-6H,1-3H3,(H,12,13,14).
What are the key properties of 3-bromo-2-tert-butylbenzenesulfonic acid?
3-bromo-2-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-2-tert-butylbenzenesulfonic acid is sourced from PubChem (CID 174858905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).