(5-tert-butyl-2-hydroxy-3-iodophenyl)methylsulfamic acid

C11H16INO4S — CID 12761852

IUPAC(5-tert-butyl-2-hydroxy-3-iodophenyl)methylsulfamic acid
SMILESCC(C)(C)c1cc(I)c(O)c(CNS(=O)(=O)O)c1
InChIInChI=1S/C11H16INO4S/c1-11(2,3)8-4-7(6-13-18(15,16)17)10(14)9(12)5-8/h4-5,13-14H,6H2,1-3H3,(H,15,16,17)
InChIKeyUYERVGAPTXZFLJ-UHFFFAOYSA-N
MW385.22 g/mol
LogP2.19
Rot. Bonds3

About (5-tert-butyl-2-hydroxy-3-iodophenyl)methylsulfamic acid

(5-tert-butyl-2-hydroxy-3-iodophenyl)methylsulfamic acid (PubChem CID 12761852) has the molecular formula C11H16INO4S and a molecular weight of 385.22 g/mol. Its IUPAC name is (5-tert-butyl-2-hydroxy-3-iodophenyl)methylsulfamic acid.

Molecular Properties

Compound Name(5-tert-butyl-2-hydroxy-3-iodophenyl)methylsulfamic acid
PubChem CID12761852
Molecular FormulaC11H16INO4S
Molecular Weight385.22 g/mol
Exact Mass384.98
IUPAC Name(5-tert-butyl-2-hydroxy-3-iodophenyl)methylsulfamic acid
SMILESCC(C)(C)c1cc(I)c(O)c(CNS(=O)(=O)O)c1
InChIInChI=1S/C11H16INO4S/c1-11(2,3)8-4-7(6-13-18(15,16)17)10(14)9(12)5-8/h4-5,13-14H,6H2,1-3H3,(H,15,16,17)
InChIKeyUYERVGAPTXZFLJ-UHFFFAOYSA-N
XLogP2.19
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-2-hydroxy-3-iodophenyl)methylsulfamic acid?
The IUPAC name of (5-tert-butyl-2-hydroxy-3-iodophenyl)methylsulfamic acid (CID 12761852) is (5-tert-butyl-2-hydroxy-3-iodophenyl)methylsulfamic acid.
What is the SMILES notation for (5-tert-butyl-2-hydroxy-3-iodophenyl)methylsulfamic acid?
The canonical SMILES for (5-tert-butyl-2-hydroxy-3-iodophenyl)methylsulfamic acid is CC(C)(C)c1cc(I)c(O)c(CNS(=O)(=O)O)c1.
What is the InChIKey of (5-tert-butyl-2-hydroxy-3-iodophenyl)methylsulfamic acid?
The InChIKey is UYERVGAPTXZFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16INO4S/c1-11(2,3)8-4-7(6-13-18(15,16)17)10(14)9(12)5-8/h4-5,13-14H,6H2,1-3H3,(H,15,16,17).
What are the key properties of (5-tert-butyl-2-hydroxy-3-iodophenyl)methylsulfamic acid?
(5-tert-butyl-2-hydroxy-3-iodophenyl)methylsulfamic acid has a molecular weight of 385.22 g/mol, XLogP of 2.19, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-2-hydroxy-3-iodophenyl)methylsulfamic acid is sourced from PubChem (CID 12761852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).