4-(1-bromo-2,2-dimethylpropyl)benzene-1,3-disulfonic acid

C11H15BrO6S2 — CID 87765653

IUPAC4-(1-bromo-2,2-dimethylpropyl)benzene-1,3-disulfonic acid
SMILESCC(C)(C)C(Br)c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C11H15BrO6S2/c1-11(2,3)10(12)8-5-4-7(19(13,14)15)6-9(8)20(16,17)18/h4-6,10H,1-3H3,(H,13,14,15)(H,16,17,18)
InChIKeySNKVEFRJOLESDT-UHFFFAOYSA-N
MW387.27 g/mol
LogP2.66
Rot. Bonds3

About 4-(1-bromo-2,2-dimethylpropyl)benzene-1,3-disulfonic acid

4-(1-bromo-2,2-dimethylpropyl)benzene-1,3-disulfonic acid (PubChem CID 87765653) has the molecular formula C11H15BrO6S2 and a molecular weight of 387.27 g/mol. Its IUPAC name is 4-(1-bromo-2,2-dimethylpropyl)benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-(1-bromo-2,2-dimethylpropyl)benzene-1,3-disulfonic acid
PubChem CID87765653
Molecular FormulaC11H15BrO6S2
Molecular Weight387.27 g/mol
Exact Mass385.95
IUPAC Name4-(1-bromo-2,2-dimethylpropyl)benzene-1,3-disulfonic acid
SMILESCC(C)(C)C(Br)c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C11H15BrO6S2/c1-11(2,3)10(12)8-5-4-7(19(13,14)15)6-9(8)20(16,17)18/h4-6,10H,1-3H3,(H,13,14,15)(H,16,17,18)
InChIKeySNKVEFRJOLESDT-UHFFFAOYSA-N
XLogP2.66
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butylsulfonyl-2-propan-2-ylbenzenesulfonic acid
CID 167263436
4-[bis[4-(dimethylamino)phenyl]methyl]benzene-1,3-disulfonic acid
CID 21116424
4-methoxybenzene-1,3-disulfonic acid
CID 54483925
5-[2,10-dimethyl-4,8-bis(4-sulfophenyl)undecan-6-yl]-2-[2,6-dimethyl-5-(4-sulfophenyl)heptan-3-yl]benzenesulfonic acid
CID 174338392
4-(1-bromo-2,2,3,3-tetrafluorobutyl)benzenesulfonic acid
CID 175159231
3-bromo-4-tert-butylbenzenesulfonic acid
CID 58734579
3-amino-4-propan-2-ylbenzenesulfonic acid
CID 139685874
2-ethylbenzene-1,4-disulfonic acid
CID 57045221
4-iodylbenzene-1,3-disulfonic acid
CID 23357753
naphthalene-2,3,6-trisulfonic acid
CID 42609669
4-(3-methylbutan-2-yl)benzenesulfonic acid
CID 89242305
3-bromo-4-methylsulfonylbenzenesulfonic acid
CID 87178375

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromo-2,2-dimethylpropyl)benzene-1,3-disulfonic acid?
The IUPAC name of 4-(1-bromo-2,2-dimethylpropyl)benzene-1,3-disulfonic acid (CID 87765653) is 4-(1-bromo-2,2-dimethylpropyl)benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-(1-bromo-2,2-dimethylpropyl)benzene-1,3-disulfonic acid?
The canonical SMILES for 4-(1-bromo-2,2-dimethylpropyl)benzene-1,3-disulfonic acid is CC(C)(C)C(Br)c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 4-(1-bromo-2,2-dimethylpropyl)benzene-1,3-disulfonic acid?
The InChIKey is SNKVEFRJOLESDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO6S2/c1-11(2,3)10(12)8-5-4-7(19(13,14)15)6-9(8)20(16,17)18/h4-6,10H,1-3H3,(H,13,14,15)(H,16,17,18).
What are the key properties of 4-(1-bromo-2,2-dimethylpropyl)benzene-1,3-disulfonic acid?
4-(1-bromo-2,2-dimethylpropyl)benzene-1,3-disulfonic acid has a molecular weight of 387.27 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromo-2,2-dimethylpropyl)benzene-1,3-disulfonic acid is sourced from PubChem (CID 87765653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).