2-(2-hydroxypropylimino)ethylsulfonyl propane-1-sulfonate

C8H17NO6S2 — CID 56974207

IUPAC2-(2-hydroxypropylimino)ethylsulfonyl propane-1-sulfonate
SMILESCCCS(=O)(=O)OS(=O)(=O)C/C=N/CC(C)O
InChIInChI=1S/C8H17NO6S2/c1-3-5-16(11,12)15-17(13,14)6-4-9-7-8(2)10/h4,8,10H,3,5-7H2,1-2H3/b9-4+
InChIKeyZNNRZFAIFRWWFG-RUDMXATFSA-N
MW287.36 g/mol
LogP-0.48
Rot. Bonds8

About 2-(2-hydroxypropylimino)ethylsulfonyl propane-1-sulfonate

2-(2-hydroxypropylimino)ethylsulfonyl propane-1-sulfonate (PubChem CID 56974207) has the molecular formula C8H17NO6S2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-(2-hydroxypropylimino)ethylsulfonyl propane-1-sulfonate.

Molecular Properties

Compound Name2-(2-hydroxypropylimino)ethylsulfonyl propane-1-sulfonate
PubChem CID56974207
Molecular FormulaC8H17NO6S2
Molecular Weight287.36 g/mol
Exact Mass287.05
IUPAC Name2-(2-hydroxypropylimino)ethylsulfonyl propane-1-sulfonate
SMILESCCCS(=O)(=O)OS(=O)(=O)C/C=N/CC(C)O
InChIInChI=1S/C8H17NO6S2/c1-3-5-16(11,12)15-17(13,14)6-4-9-7-8(2)10/h4,8,10H,3,5-7H2,1-2H3/b9-4+
InChIKeyZNNRZFAIFRWWFG-RUDMXATFSA-N
XLogP-0.48
TPSA110.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

propylsulfonyl propane-1-sulfonate
CID 11031687
acetic acid;propylsulfonyl propane-1-sulfonate
CID 146345923
tri(propan-2-yl)silyl propane-1-sulfonate
CID 21103012
propylsulfonyl formate
CID 87151772
N-(3-hydroxybutyl)propane-1-sulfonamide
CID 64723570
dihydroxymethyl heptane-1-sulfonate
CID 175282358
prop-2-enylsulfonyl prop-2-ene-1-sulfonate
CID 18671222
ethyl 2-hydroxypropane-1-sulfonate
CID 87391609
hydroxy-oxo-propylsulfonyloxyphosphanium
CID 174575206
[dimethyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-λ4-sulfanyl] propane-1-sulfonate
CID 139974908
3-(aminomethyl)-3-methyl-5-propylsulfonylpentan-2-ol
CID 106734029
2,2,2-trifluoroethyl propane-1-sulfonate
CID 174232866

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypropylimino)ethylsulfonyl propane-1-sulfonate?
The IUPAC name of 2-(2-hydroxypropylimino)ethylsulfonyl propane-1-sulfonate (CID 56974207) is 2-(2-hydroxypropylimino)ethylsulfonyl propane-1-sulfonate.
What is the SMILES notation for 2-(2-hydroxypropylimino)ethylsulfonyl propane-1-sulfonate?
The canonical SMILES for 2-(2-hydroxypropylimino)ethylsulfonyl propane-1-sulfonate is CCCS(=O)(=O)OS(=O)(=O)C/C=N/CC(C)O.
What is the InChIKey of 2-(2-hydroxypropylimino)ethylsulfonyl propane-1-sulfonate?
The InChIKey is ZNNRZFAIFRWWFG-RUDMXATFSA-N. The full InChI is InChI=1S/C8H17NO6S2/c1-3-5-16(11,12)15-17(13,14)6-4-9-7-8(2)10/h4,8,10H,3,5-7H2,1-2H3/b9-4+.
What are the key properties of 2-(2-hydroxypropylimino)ethylsulfonyl propane-1-sulfonate?
2-(2-hydroxypropylimino)ethylsulfonyl propane-1-sulfonate has a molecular weight of 287.36 g/mol, XLogP of -0.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypropylimino)ethylsulfonyl propane-1-sulfonate is sourced from PubChem (CID 56974207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).