[2-hydroxy-2-(2-methoxyphenyl)ethyl] 2-nitrobenzenesulfonate

C15H15NO7S — CID 46852857

IUPAC[2-hydroxy-2-(2-methoxyphenyl)ethyl] 2-nitrobenzenesulfonate
SMILESCOc1ccccc1C(O)COS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H15NO7S/c1-22-14-8-4-2-6-11(14)13(17)10-23-24(20,21)15-9-5-3-7-12(15)16(18)19/h2-9,13,17H,10H2,1H3
InChIKeyZZECLQJCNCWRSG-UHFFFAOYSA-N
MW353.35 g/mol
LogP2.04
Rot. Bonds7

About [2-hydroxy-2-(2-methoxyphenyl)ethyl] 2-nitrobenzenesulfonate

[2-hydroxy-2-(2-methoxyphenyl)ethyl] 2-nitrobenzenesulfonate (PubChem CID 46852857) has the molecular formula C15H15NO7S and a molecular weight of 353.35 g/mol. Its IUPAC name is [2-hydroxy-2-(2-methoxyphenyl)ethyl] 2-nitrobenzenesulfonate.

Molecular Properties

Compound Name[2-hydroxy-2-(2-methoxyphenyl)ethyl] 2-nitrobenzenesulfonate
PubChem CID46852857
Molecular FormulaC15H15NO7S
Molecular Weight353.35 g/mol
Exact Mass353.06
IUPAC Name[2-hydroxy-2-(2-methoxyphenyl)ethyl] 2-nitrobenzenesulfonate
SMILESCOc1ccccc1C(O)COS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H15NO7S/c1-22-14-8-4-2-6-11(14)13(17)10-23-24(20,21)15-9-5-3-7-12(15)16(18)19/h2-9,13,17H,10H2,1H3
InChIKeyZZECLQJCNCWRSG-UHFFFAOYSA-N
XLogP2.04
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl] methanesulfonate
CID 87403011
2-(2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid
CID 50891057
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-nitrobenzenesulfonamide
CID 90613499
1-(2-methoxyphenyl)-N,N-dimethyl-N'-(2-nitrophenyl)ethane-1,2-diamine
CID 42909444
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
1-(4-chloro-2-methoxyphenyl)-2-(2-nitrophenyl)ethanol
CID 63017859
N-(2-ethoxyphenyl)-N-methyl-2-nitrobenzenesulfonamide
CID 99717909
(1S,2S)-1-(2-methoxyphenyl)-2-nitrobutan-1-ol
CID 102479590
1-(1-chlorosulfonyloxypropan-2-yl)-2-nitrobenzene
CID 22280826
1,3-bis(2-nitrophenyl)propan-2-yl 2-nitrobenzenesulfonate
CID 151975080
heptyl 2-nitrobenzenesulfonate
CID 19702404
1-(2-fluorophenyl)-2-(4-methoxy-2-nitrophenoxy)ethanol
CID 110885135

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-(2-methoxyphenyl)ethyl] 2-nitrobenzenesulfonate?
The IUPAC name of [2-hydroxy-2-(2-methoxyphenyl)ethyl] 2-nitrobenzenesulfonate (CID 46852857) is [2-hydroxy-2-(2-methoxyphenyl)ethyl] 2-nitrobenzenesulfonate.
What is the SMILES notation for [2-hydroxy-2-(2-methoxyphenyl)ethyl] 2-nitrobenzenesulfonate?
The canonical SMILES for [2-hydroxy-2-(2-methoxyphenyl)ethyl] 2-nitrobenzenesulfonate is COc1ccccc1C(O)COS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-hydroxy-2-(2-methoxyphenyl)ethyl] 2-nitrobenzenesulfonate?
The InChIKey is ZZECLQJCNCWRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO7S/c1-22-14-8-4-2-6-11(14)13(17)10-23-24(20,21)15-9-5-3-7-12(15)16(18)19/h2-9,13,17H,10H2,1H3.
What are the key properties of [2-hydroxy-2-(2-methoxyphenyl)ethyl] 2-nitrobenzenesulfonate?
[2-hydroxy-2-(2-methoxyphenyl)ethyl] 2-nitrobenzenesulfonate has a molecular weight of 353.35 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-(2-methoxyphenyl)ethyl] 2-nitrobenzenesulfonate is sourced from PubChem (CID 46852857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).