3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]propane-1-sulfonic acid

C14H20BrNO4S — CID 11188102

IUPAC3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN1CCC(O)(c2ccc(Br)cc2)CC1
InChIInChI=1S/C14H20BrNO4S/c15-13-4-2-12(3-5-13)14(17)6-9-16(10-7-14)8-1-11-21(18,19)20/h2-5,17H,1,6-11H2,(H,18,19,20)
InChIKeyUPHBDYQXVXIUMO-UHFFFAOYSA-N
MW378.29 g/mol
LogP2.01
Rot. Bonds5

About 3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]propane-1-sulfonic acid

3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]propane-1-sulfonic acid (PubChem CID 11188102) has the molecular formula C14H20BrNO4S and a molecular weight of 378.29 g/mol. Its IUPAC name is 3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]propane-1-sulfonic acid
PubChem CID11188102
Molecular FormulaC14H20BrNO4S
Molecular Weight378.29 g/mol
Exact Mass377.03
IUPAC Name3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN1CCC(O)(c2ccc(Br)cc2)CC1
InChIInChI=1S/C14H20BrNO4S/c15-13-4-2-12(3-5-13)14(17)6-9-16(10-7-14)8-1-11-21(18,19)20/h2-5,17H,1,6-11H2,(H,18,19,20)
InChIKeyUPHBDYQXVXIUMO-UHFFFAOYSA-N
XLogP2.01
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]propane-1-sulfonic acid (CID 11188102) is 3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]propane-1-sulfonic acid is O=S(=O)(O)CCCN1CCC(O)(c2ccc(Br)cc2)CC1.
What is the InChIKey of 3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]propane-1-sulfonic acid?
The InChIKey is UPHBDYQXVXIUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4S/c15-13-4-2-12(3-5-13)14(17)6-9-16(10-7-14)8-1-11-21(18,19)20/h2-5,17H,1,6-11H2,(H,18,19,20).
What are the key properties of 3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]propane-1-sulfonic acid?
3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]propane-1-sulfonic acid has a molecular weight of 378.29 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 11188102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).