[4-[[2-(3-ethenylsulfonylpropanoylamino)ethylamino]methoxy]-1,1-dioxothiolan-3-yl] hydrogen sulfate

C12H22N2O10S3 — CID 20871228

IUPAC[4-[[2-(3-ethenylsulfonylpropanoylamino)ethylamino]methoxy]-1,1-dioxothiolan-3-yl] hydrogen sulfate
SMILESC=CS(=O)(=O)CCC(=O)NCCNCOC1CS(=O)(=O)CC1OS(=O)(=O)O
InChIInChI=1S/C12H22N2O10S3/c1-2-25(16,17)6-3-12(15)14-5-4-13-9-23-10-7-26(18,19)8-11(10)24-27(20,21)22/h2,10-11,13H,1,3-9H2,(H,14,15)(H,20,21,22)
InChIKeyPHOCIDTYSUCUNJ-UHFFFAOYSA-N
MW450.51 g/mol
LogP-2.40
Rot. Bonds12

About [4-[[2-(3-ethenylsulfonylpropanoylamino)ethylamino]methoxy]-1,1-dioxothiolan-3-yl] hydrogen sulfate

[4-[[2-(3-ethenylsulfonylpropanoylamino)ethylamino]methoxy]-1,1-dioxothiolan-3-yl] hydrogen sulfate (PubChem CID 20871228) has the molecular formula C12H22N2O10S3 and a molecular weight of 450.51 g/mol. Its IUPAC name is [4-[[2-(3-ethenylsulfonylpropanoylamino)ethylamino]methoxy]-1,1-dioxothiolan-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[4-[[2-(3-ethenylsulfonylpropanoylamino)ethylamino]methoxy]-1,1-dioxothiolan-3-yl] hydrogen sulfate
PubChem CID20871228
Molecular FormulaC12H22N2O10S3
Molecular Weight450.51 g/mol
Exact Mass450.04
IUPAC Name[4-[[2-(3-ethenylsulfonylpropanoylamino)ethylamino]methoxy]-1,1-dioxothiolan-3-yl] hydrogen sulfate
SMILESC=CS(=O)(=O)CCC(=O)NCCNCOC1CS(=O)(=O)CC1OS(=O)(=O)O
InChIInChI=1S/C12H22N2O10S3/c1-2-25(16,17)6-3-12(15)14-5-4-13-9-23-10-7-26(18,19)8-11(10)24-27(20,21)22/h2,10-11,13H,1,3-9H2,(H,14,15)(H,20,21,22)
InChIKeyPHOCIDTYSUCUNJ-UHFFFAOYSA-N
XLogP-2.40
TPSA182.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 5-2.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-(3-ethenylsulfonylpropanoylamino)ethylamino]methoxy]-1,1-dioxothiolan-3-yl] hydrogen sulfate?
The IUPAC name of [4-[[2-(3-ethenylsulfonylpropanoylamino)ethylamino]methoxy]-1,1-dioxothiolan-3-yl] hydrogen sulfate (CID 20871228) is [4-[[2-(3-ethenylsulfonylpropanoylamino)ethylamino]methoxy]-1,1-dioxothiolan-3-yl] hydrogen sulfate.
What is the SMILES notation for [4-[[2-(3-ethenylsulfonylpropanoylamino)ethylamino]methoxy]-1,1-dioxothiolan-3-yl] hydrogen sulfate?
The canonical SMILES for [4-[[2-(3-ethenylsulfonylpropanoylamino)ethylamino]methoxy]-1,1-dioxothiolan-3-yl] hydrogen sulfate is C=CS(=O)(=O)CCC(=O)NCCNCOC1CS(=O)(=O)CC1OS(=O)(=O)O.
What is the InChIKey of [4-[[2-(3-ethenylsulfonylpropanoylamino)ethylamino]methoxy]-1,1-dioxothiolan-3-yl] hydrogen sulfate?
The InChIKey is PHOCIDTYSUCUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O10S3/c1-2-25(16,17)6-3-12(15)14-5-4-13-9-23-10-7-26(18,19)8-11(10)24-27(20,21)22/h2,10-11,13H,1,3-9H2,(H,14,15)(H,20,21,22).
What are the key properties of [4-[[2-(3-ethenylsulfonylpropanoylamino)ethylamino]methoxy]-1,1-dioxothiolan-3-yl] hydrogen sulfate?
[4-[[2-(3-ethenylsulfonylpropanoylamino)ethylamino]methoxy]-1,1-dioxothiolan-3-yl] hydrogen sulfate has a molecular weight of 450.51 g/mol, XLogP of -2.40, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(3-ethenylsulfonylpropanoylamino)ethylamino]methoxy]-1,1-dioxothiolan-3-yl] hydrogen sulfate is sourced from PubChem (CID 20871228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).