(3-hydroxy-3-phenylpropyl) 4-nitrobenzenesulfonate

C15H15NO6S — CID 24949362

IUPAC(3-hydroxy-3-phenylpropyl) 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)OCCC(O)c2ccccc2)cc1
InChIInChI=1S/C15H15NO6S/c17-15(12-4-2-1-3-5-12)10-11-22-23(20,21)14-8-6-13(7-9-14)16(18)19/h1-9,15,17H,10-11H2
InChIKeyUZYCJCDYPISDCV-UHFFFAOYSA-N
MW337.35 g/mol
LogP2.42
Rot. Bonds7

About (3-hydroxy-3-phenylpropyl) 4-nitrobenzenesulfonate

(3-hydroxy-3-phenylpropyl) 4-nitrobenzenesulfonate (PubChem CID 24949362) has the molecular formula C15H15NO6S and a molecular weight of 337.35 g/mol. Its IUPAC name is (3-hydroxy-3-phenylpropyl) 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name(3-hydroxy-3-phenylpropyl) 4-nitrobenzenesulfonate
PubChem CID24949362
Molecular FormulaC15H15NO6S
Molecular Weight337.35 g/mol
Exact Mass337.06
IUPAC Name(3-hydroxy-3-phenylpropyl) 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)OCCC(O)c2ccccc2)cc1
InChIInChI=1S/C15H15NO6S/c17-15(12-4-2-1-3-5-12)10-11-22-23(20,21)14-8-6-13(7-9-14)16(18)19/h1-9,15,17H,10-11H2
InChIKeyUZYCJCDYPISDCV-UHFFFAOYSA-N
XLogP2.42
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-phenylpropyl) 4-nitrobenzenesulfonate?
The IUPAC name of (3-hydroxy-3-phenylpropyl) 4-nitrobenzenesulfonate (CID 24949362) is (3-hydroxy-3-phenylpropyl) 4-nitrobenzenesulfonate.
What is the SMILES notation for (3-hydroxy-3-phenylpropyl) 4-nitrobenzenesulfonate?
The canonical SMILES for (3-hydroxy-3-phenylpropyl) 4-nitrobenzenesulfonate is O=[N+]([O-])c1ccc(S(=O)(=O)OCCC(O)c2ccccc2)cc1.
What is the InChIKey of (3-hydroxy-3-phenylpropyl) 4-nitrobenzenesulfonate?
The InChIKey is UZYCJCDYPISDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO6S/c17-15(12-4-2-1-3-5-12)10-11-22-23(20,21)14-8-6-13(7-9-14)16(18)19/h1-9,15,17H,10-11H2.
What are the key properties of (3-hydroxy-3-phenylpropyl) 4-nitrobenzenesulfonate?
(3-hydroxy-3-phenylpropyl) 4-nitrobenzenesulfonate has a molecular weight of 337.35 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-phenylpropyl) 4-nitrobenzenesulfonate is sourced from PubChem (CID 24949362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).