2-[2-[[4-(hydroxymethyl)phenyl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate

C11H14N2O7S2 — CID 25129673

IUPAC2-[2-[[4-(hydroxymethyl)phenyl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate
SMILESO=C(CSCCO[N+](=O)[O-])NS(=O)(=O)c1ccc(CO)cc1
InChIInChI=1S/C11H14N2O7S2/c14-7-9-1-3-10(4-2-9)22(18,19)12-11(15)8-21-6-5-20-13(16)17/h1-4,14H,5-8H2,(H,12,15)
InChIKeyQUVUJYZVDCPEBB-UHFFFAOYSA-N
MW350.37 g/mol
LogP-0.07
Rot. Bonds9

About 2-[2-[[4-(hydroxymethyl)phenyl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate

2-[2-[[4-(hydroxymethyl)phenyl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate (PubChem CID 25129673) has the molecular formula C11H14N2O7S2 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-[2-[[4-(hydroxymethyl)phenyl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate.

Molecular Properties

Compound Name2-[2-[[4-(hydroxymethyl)phenyl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate
PubChem CID25129673
Molecular FormulaC11H14N2O7S2
Molecular Weight350.37 g/mol
Exact Mass350.02
IUPAC Name2-[2-[[4-(hydroxymethyl)phenyl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate
SMILESO=C(CSCCO[N+](=O)[O-])NS(=O)(=O)c1ccc(CO)cc1
InChIInChI=1S/C11H14N2O7S2/c14-7-9-1-3-10(4-2-9)22(18,19)12-11(15)8-21-6-5-20-13(16)17/h1-4,14H,5-8H2,(H,12,15)
InChIKeyQUVUJYZVDCPEBB-UHFFFAOYSA-N
XLogP-0.07
TPSA135.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(hydroxymethyl)phenyl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate?
The IUPAC name of 2-[2-[[4-(hydroxymethyl)phenyl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate (CID 25129673) is 2-[2-[[4-(hydroxymethyl)phenyl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate.
What is the SMILES notation for 2-[2-[[4-(hydroxymethyl)phenyl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate?
The canonical SMILES for 2-[2-[[4-(hydroxymethyl)phenyl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate is O=C(CSCCO[N+](=O)[O-])NS(=O)(=O)c1ccc(CO)cc1.
What is the InChIKey of 2-[2-[[4-(hydroxymethyl)phenyl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate?
The InChIKey is QUVUJYZVDCPEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O7S2/c14-7-9-1-3-10(4-2-9)22(18,19)12-11(15)8-21-6-5-20-13(16)17/h1-4,14H,5-8H2,(H,12,15).
What are the key properties of 2-[2-[[4-(hydroxymethyl)phenyl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate?
2-[2-[[4-(hydroxymethyl)phenyl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate has a molecular weight of 350.37 g/mol, XLogP of -0.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(hydroxymethyl)phenyl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate is sourced from PubChem (CID 25129673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).