[2-(benzenesulfonyl)-2-nitroethoxy] hydrogen carbonate

C9H9NO8S — CID 87928939

IUPAC[2-(benzenesulfonyl)-2-nitroethoxy] hydrogen carbonate
SMILESO=C(O)OOCC([N+](=O)[O-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H9NO8S/c11-9(12)18-17-6-8(10(13)14)19(15,16)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)
InChIKeyMKXRBFXNRADBBA-UHFFFAOYSA-N
MW291.24 g/mol
LogP0.69
Rot. Bonds6

About [2-(benzenesulfonyl)-2-nitroethoxy] hydrogen carbonate

[2-(benzenesulfonyl)-2-nitroethoxy] hydrogen carbonate (PubChem CID 87928939) has the molecular formula C9H9NO8S and a molecular weight of 291.24 g/mol. Its IUPAC name is [2-(benzenesulfonyl)-2-nitroethoxy] hydrogen carbonate.

Molecular Properties

Compound Name[2-(benzenesulfonyl)-2-nitroethoxy] hydrogen carbonate
PubChem CID87928939
Molecular FormulaC9H9NO8S
Molecular Weight291.24 g/mol
Exact Mass291.00
IUPAC Name[2-(benzenesulfonyl)-2-nitroethoxy] hydrogen carbonate
SMILESO=C(O)OOCC([N+](=O)[O-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H9NO8S/c11-9(12)18-17-6-8(10(13)14)19(15,16)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)
InChIKeyMKXRBFXNRADBBA-UHFFFAOYSA-N
XLogP0.69
TPSA133.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 50.69
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': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(benzenesulfonyl)-2-nitroethoxy] hydrogen carbonate?
The IUPAC name of [2-(benzenesulfonyl)-2-nitroethoxy] hydrogen carbonate (CID 87928939) is [2-(benzenesulfonyl)-2-nitroethoxy] hydrogen carbonate.
What is the SMILES notation for [2-(benzenesulfonyl)-2-nitroethoxy] hydrogen carbonate?
The canonical SMILES for [2-(benzenesulfonyl)-2-nitroethoxy] hydrogen carbonate is O=C(O)OOCC([N+](=O)[O-])S(=O)(=O)c1ccccc1.
What is the InChIKey of [2-(benzenesulfonyl)-2-nitroethoxy] hydrogen carbonate?
The InChIKey is MKXRBFXNRADBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO8S/c11-9(12)18-17-6-8(10(13)14)19(15,16)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12).
What are the key properties of [2-(benzenesulfonyl)-2-nitroethoxy] hydrogen carbonate?
[2-(benzenesulfonyl)-2-nitroethoxy] hydrogen carbonate has a molecular weight of 291.24 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzenesulfonyl)-2-nitroethoxy] hydrogen carbonate is sourced from PubChem (CID 87928939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).