4-(benzenesulfonyloxy)-3-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid

C15H16ClNO7S2 — CID 168639518

IUPAC4-(benzenesulfonyloxy)-3-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(OS(=O)(=O)c2ccccc2)c(NCC(O)CCl)c1
InChIInChI=1S/C15H16ClNO7S2/c16-9-11(18)10-17-14-8-13(25(19,20)21)6-7-15(14)24-26(22,23)12-4-2-1-3-5-12/h1-8,11,17-18H,9-10H2,(H,19,20,21)
InChIKeyAVYXPEHTNLXBOD-UHFFFAOYSA-N
MW421.88 g/mol
LogP1.71
Rot. Bonds8

About 4-(benzenesulfonyloxy)-3-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid

4-(benzenesulfonyloxy)-3-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid (PubChem CID 168639518) has the molecular formula C15H16ClNO7S2 and a molecular weight of 421.88 g/mol. Its IUPAC name is 4-(benzenesulfonyloxy)-3-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-(benzenesulfonyloxy)-3-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid
PubChem CID168639518
Molecular FormulaC15H16ClNO7S2
Molecular Weight421.88 g/mol
Exact Mass421.01
IUPAC Name4-(benzenesulfonyloxy)-3-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(OS(=O)(=O)c2ccccc2)c(NCC(O)CCl)c1
InChIInChI=1S/C15H16ClNO7S2/c16-9-11(18)10-17-14-8-13(25(19,20)21)6-7-15(14)24-26(22,23)12-4-2-1-3-5-12/h1-8,11,17-18H,9-10H2,(H,19,20,21)
InChIKeyAVYXPEHTNLXBOD-UHFFFAOYSA-N
XLogP1.71
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-(benzenesulfonyloxy)-3-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyloxy)-3-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid?
The IUPAC name of 4-(benzenesulfonyloxy)-3-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid (CID 168639518) is 4-(benzenesulfonyloxy)-3-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid.
What is the SMILES notation for 4-(benzenesulfonyloxy)-3-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid?
The canonical SMILES for 4-(benzenesulfonyloxy)-3-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid is O=S(=O)(O)c1ccc(OS(=O)(=O)c2ccccc2)c(NCC(O)CCl)c1.
What is the InChIKey of 4-(benzenesulfonyloxy)-3-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid?
The InChIKey is AVYXPEHTNLXBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO7S2/c16-9-11(18)10-17-14-8-13(25(19,20)21)6-7-15(14)24-26(22,23)12-4-2-1-3-5-12/h1-8,11,17-18H,9-10H2,(H,19,20,21).
What are the key properties of 4-(benzenesulfonyloxy)-3-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid?
4-(benzenesulfonyloxy)-3-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid has a molecular weight of 421.88 g/mol, XLogP of 1.71, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyloxy)-3-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid is sourced from PubChem (CID 168639518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).