[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl] 4-methylbenzenesulfonate

C15H15NO6S — CID 87403684

IUPAC[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H15NO6S/c1-11-2-8-14(9-3-11)23(20,21)22-10-15(17)12-4-6-13(7-5-12)16(18)19/h2-9,15,17H,10H2,1H3/t15-/m0/s1
InChIKeyLIZWXJHPZZCKNT-HNNXBMFYSA-N
MW337.35 g/mol
LogP2.34
Rot. Bonds6

About [(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl] 4-methylbenzenesulfonate

[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl] 4-methylbenzenesulfonate (PubChem CID 87403684) has the molecular formula C15H15NO6S and a molecular weight of 337.35 g/mol. Its IUPAC name is [(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl] 4-methylbenzenesulfonate
PubChem CID87403684
Molecular FormulaC15H15NO6S
Molecular Weight337.35 g/mol
Exact Mass337.06
IUPAC Name[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H15NO6S/c1-11-2-8-14(9-3-11)23(20,21)22-10-15(17)12-4-6-13(7-5-12)16(18)19/h2-9,15,17H,10H2,1H3/t15-/m0/s1
InChIKeyLIZWXJHPZZCKNT-HNNXBMFYSA-N
XLogP2.34
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 52.34
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 [(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl] 4-methylbenzenesulfonate (CID 87403684) is [(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl] 4-methylbenzenesulfonate?
The InChIKey is LIZWXJHPZZCKNT-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H15NO6S/c1-11-2-8-14(9-3-11)23(20,21)22-10-15(17)12-4-6-13(7-5-12)16(18)19/h2-9,15,17H,10H2,1H3/t15-/m0/s1.
What are the key properties of [(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl] 4-methylbenzenesulfonate?
[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl] 4-methylbenzenesulfonate has a molecular weight of 337.35 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87403684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).