4-(benzenesulfonyl)-4,4-dichloro-3-hydroxybutanoic acid

C10H10Cl2O5S — CID 22389749

IUPAC4-(benzenesulfonyl)-4,4-dichloro-3-hydroxybutanoic acid
SMILESO=C(O)CC(O)C(Cl)(Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H10Cl2O5S/c11-10(12,8(13)6-9(14)15)18(16,17)7-4-2-1-3-5-7/h1-5,8,13H,6H2,(H,14,15)
InChIKeyXAPRMZQCHYDMKB-UHFFFAOYSA-N
MW313.16 g/mol
LogP1.43
Rot. Bonds5

About 4-(benzenesulfonyl)-4,4-dichloro-3-hydroxybutanoic acid

4-(benzenesulfonyl)-4,4-dichloro-3-hydroxybutanoic acid (PubChem CID 22389749) has the molecular formula C10H10Cl2O5S and a molecular weight of 313.16 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-4,4-dichloro-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-(benzenesulfonyl)-4,4-dichloro-3-hydroxybutanoic acid
PubChem CID22389749
Molecular FormulaC10H10Cl2O5S
Molecular Weight313.16 g/mol
Exact Mass311.96
IUPAC Name4-(benzenesulfonyl)-4,4-dichloro-3-hydroxybutanoic acid
SMILESO=C(O)CC(O)C(Cl)(Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H10Cl2O5S/c11-10(12,8(13)6-9(14)15)18(16,17)7-4-2-1-3-5-7/h1-5,8,13H,6H2,(H,14,15)
InChIKeyXAPRMZQCHYDMKB-UHFFFAOYSA-N
XLogP1.43
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-4,4-dichloro-3-hydroxybutanoic acid?
The IUPAC name of 4-(benzenesulfonyl)-4,4-dichloro-3-hydroxybutanoic acid (CID 22389749) is 4-(benzenesulfonyl)-4,4-dichloro-3-hydroxybutanoic acid.
What is the SMILES notation for 4-(benzenesulfonyl)-4,4-dichloro-3-hydroxybutanoic acid?
The canonical SMILES for 4-(benzenesulfonyl)-4,4-dichloro-3-hydroxybutanoic acid is O=C(O)CC(O)C(Cl)(Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-4,4-dichloro-3-hydroxybutanoic acid?
The InChIKey is XAPRMZQCHYDMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2O5S/c11-10(12,8(13)6-9(14)15)18(16,17)7-4-2-1-3-5-7/h1-5,8,13H,6H2,(H,14,15).
What are the key properties of 4-(benzenesulfonyl)-4,4-dichloro-3-hydroxybutanoic acid?
4-(benzenesulfonyl)-4,4-dichloro-3-hydroxybutanoic acid has a molecular weight of 313.16 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-4,4-dichloro-3-hydroxybutanoic acid is sourced from PubChem (CID 22389749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).