(2-bromo-3,3-dimethylbutan-2-yl)sulfamic acid

C6H14BrNO3S — CID 88840954

IUPAC(2-bromo-3,3-dimethylbutan-2-yl)sulfamic acid
SMILESCC(C)(C)C(C)(Br)NS(=O)(=O)O
InChIInChI=1S/C6H14BrNO3S/c1-5(2,3)6(4,7)8-12(9,10)11/h8H,1-4H3,(H,9,10,11)
InChIKeyVAQPNMNEEJUZLK-UHFFFAOYSA-N
MW260.15 g/mol
LogP1.54
Rot. Bonds2

About (2-bromo-3,3-dimethylbutan-2-yl)sulfamic acid

(2-bromo-3,3-dimethylbutan-2-yl)sulfamic acid (PubChem CID 88840954) has the molecular formula C6H14BrNO3S and a molecular weight of 260.15 g/mol. Its IUPAC name is (2-bromo-3,3-dimethylbutan-2-yl)sulfamic acid.

Molecular Properties

Compound Name(2-bromo-3,3-dimethylbutan-2-yl)sulfamic acid
PubChem CID88840954
Molecular FormulaC6H14BrNO3S
Molecular Weight260.15 g/mol
Exact Mass258.99
IUPAC Name(2-bromo-3,3-dimethylbutan-2-yl)sulfamic acid
SMILESCC(C)(C)C(C)(Br)NS(=O)(=O)O
InChIInChI=1S/C6H14BrNO3S/c1-5(2,3)6(4,7)8-12(9,10)11/h8H,1-4H3,(H,9,10,11)
InChIKeyVAQPNMNEEJUZLK-UHFFFAOYSA-N
XLogP1.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.15
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-3,3-dimethylbutan-2-yl)sulfamic acid?
The IUPAC name of (2-bromo-3,3-dimethylbutan-2-yl)sulfamic acid (CID 88840954) is (2-bromo-3,3-dimethylbutan-2-yl)sulfamic acid.
What is the SMILES notation for (2-bromo-3,3-dimethylbutan-2-yl)sulfamic acid?
The canonical SMILES for (2-bromo-3,3-dimethylbutan-2-yl)sulfamic acid is CC(C)(C)C(C)(Br)NS(=O)(=O)O.
What is the InChIKey of (2-bromo-3,3-dimethylbutan-2-yl)sulfamic acid?
The InChIKey is VAQPNMNEEJUZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14BrNO3S/c1-5(2,3)6(4,7)8-12(9,10)11/h8H,1-4H3,(H,9,10,11).
What are the key properties of (2-bromo-3,3-dimethylbutan-2-yl)sulfamic acid?
(2-bromo-3,3-dimethylbutan-2-yl)sulfamic acid has a molecular weight of 260.15 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3,3-dimethylbutan-2-yl)sulfamic acid is sourced from PubChem (CID 88840954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).