(3,5-dibromo-4-hydroxyphenyl)-propylsulfamic acid

C9H11Br2NO4S — CID 54277856

IUPAC(3,5-dibromo-4-hydroxyphenyl)-propylsulfamic acid
SMILESCCCN(c1cc(Br)c(O)c(Br)c1)S(=O)(=O)O
InChIInChI=1S/C9H11Br2NO4S/c1-2-3-12(17(14,15)16)6-4-7(10)9(13)8(11)5-6/h4-5,13H,2-3H2,1H3,(H,14,15,16)
InChIKeyRORHSOLTOZVBIZ-UHFFFAOYSA-N
MW389.07 g/mol
LogP2.94
Rot. Bonds4

About (3,5-dibromo-4-hydroxyphenyl)-propylsulfamic acid

(3,5-dibromo-4-hydroxyphenyl)-propylsulfamic acid (PubChem CID 54277856) has the molecular formula C9H11Br2NO4S and a molecular weight of 389.07 g/mol. Its IUPAC name is (3,5-dibromo-4-hydroxyphenyl)-propylsulfamic acid.

Molecular Properties

Compound Name(3,5-dibromo-4-hydroxyphenyl)-propylsulfamic acid
PubChem CID54277856
Molecular FormulaC9H11Br2NO4S
Molecular Weight389.07 g/mol
Exact Mass386.88
IUPAC Name(3,5-dibromo-4-hydroxyphenyl)-propylsulfamic acid
SMILESCCCN(c1cc(Br)c(O)c(Br)c1)S(=O)(=O)O
InChIInChI=1S/C9H11Br2NO4S/c1-2-3-12(17(14,15)16)6-4-7(10)9(13)8(11)5-6/h4-5,13H,2-3H2,1H3,(H,14,15,16)
InChIKeyRORHSOLTOZVBIZ-UHFFFAOYSA-N
XLogP2.94
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.07
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-dibromo-4-hydroxyphenyl)-propylsulfamic acid?
The IUPAC name of (3,5-dibromo-4-hydroxyphenyl)-propylsulfamic acid (CID 54277856) is (3,5-dibromo-4-hydroxyphenyl)-propylsulfamic acid.
What is the SMILES notation for (3,5-dibromo-4-hydroxyphenyl)-propylsulfamic acid?
The canonical SMILES for (3,5-dibromo-4-hydroxyphenyl)-propylsulfamic acid is CCCN(c1cc(Br)c(O)c(Br)c1)S(=O)(=O)O.
What is the InChIKey of (3,5-dibromo-4-hydroxyphenyl)-propylsulfamic acid?
The InChIKey is RORHSOLTOZVBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Br2NO4S/c1-2-3-12(17(14,15)16)6-4-7(10)9(13)8(11)5-6/h4-5,13H,2-3H2,1H3,(H,14,15,16).
What are the key properties of (3,5-dibromo-4-hydroxyphenyl)-propylsulfamic acid?
(3,5-dibromo-4-hydroxyphenyl)-propylsulfamic acid has a molecular weight of 389.07 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dibromo-4-hydroxyphenyl)-propylsulfamic acid is sourced from PubChem (CID 54277856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).