disodium;hydride;2-(3-hydroxysulfonothioyloxypropyl)isoindole-1,3-dione

C11H13NNa2O5S2 — CID 173377478

IUPACdisodium;hydride;2-(3-hydroxysulfonothioyloxypropyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCOS(=O)(O)=S.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C11H11NO5S2.2Na.2H/c13-10-8-4-1-2-5-9(8)11(14)12(10)6-3-7-17-19(15,16)18;;;;/h1-2,4-5H,3,6-7H2,(H,15,16,18);;;;/q;2*+1;2*-1
InChIKeyCQNSMXACHHPHTL-UHFFFAOYSA-N
MW349.34 g/mol
LogP-4.94
Rot. Bonds5

About disodium;hydride;2-(3-hydroxysulfonothioyloxypropyl)isoindole-1,3-dione

disodium;hydride;2-(3-hydroxysulfonothioyloxypropyl)isoindole-1,3-dione (PubChem CID 173377478) has the molecular formula C11H13NNa2O5S2 and a molecular weight of 349.34 g/mol. Its IUPAC name is disodium;hydride;2-(3-hydroxysulfonothioyloxypropyl)isoindole-1,3-dione.

Molecular Properties

Compound Namedisodium;hydride;2-(3-hydroxysulfonothioyloxypropyl)isoindole-1,3-dione
PubChem CID173377478
Molecular FormulaC11H13NNa2O5S2
Molecular Weight349.34 g/mol
Exact Mass349.00
IUPAC Namedisodium;hydride;2-(3-hydroxysulfonothioyloxypropyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCOS(=O)(O)=S.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C11H11NO5S2.2Na.2H/c13-10-8-4-1-2-5-9(8)11(14)12(10)6-3-7-17-19(15,16)18;;;;/h1-2,4-5H,3,6-7H2,(H,15,16,18);;;;/q;2*+1;2*-1
InChIKeyCQNSMXACHHPHTL-UHFFFAOYSA-N
XLogP-4.94
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 5-4.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-(6-oxidosulfonothioyloxyhexyl)isoindole-1,3-dione
CID 130234058
3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonic acid
CID 3385233
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
3-(1,3-dioxoisoindol-2-yl)propyl 4-tert-butylbenzenesulfonate
CID 110504539
3-[3-(1,3-dioxoisoindol-2-yl)propoxy]propane-1-sulfonyl chloride
CID 146599056
CID 57427465
CID 57427465
O-[3-(1,3-dioxoisoindol-2-yl)propyl] N-methylcarbamothioate
CID 110495110
potassium;sodium;(1,3-dioxoisoindol-2-yl)methanesulfonic acid;hydride
CID 173444664
2-[3-[10-[3-(1,3-dioxoisoindol-2-yl)propylamino]decylamino]propyl]isoindole-1,3-dione
CID 46192998
2-(2-hydroperoxyethyl)isoindole-1,3-dione
CID 144780934
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433

Frequently Asked Questions

What is the IUPAC name of disodium;hydride;2-(3-hydroxysulfonothioyloxypropyl)isoindole-1,3-dione?
The IUPAC name of disodium;hydride;2-(3-hydroxysulfonothioyloxypropyl)isoindole-1,3-dione (CID 173377478) is disodium;hydride;2-(3-hydroxysulfonothioyloxypropyl)isoindole-1,3-dione.
What is the SMILES notation for disodium;hydride;2-(3-hydroxysulfonothioyloxypropyl)isoindole-1,3-dione?
The canonical SMILES for disodium;hydride;2-(3-hydroxysulfonothioyloxypropyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCOS(=O)(O)=S.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;hydride;2-(3-hydroxysulfonothioyloxypropyl)isoindole-1,3-dione?
The InChIKey is CQNSMXACHHPHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5S2.2Na.2H/c13-10-8-4-1-2-5-9(8)11(14)12(10)6-3-7-17-19(15,16)18;;;;/h1-2,4-5H,3,6-7H2,(H,15,16,18);;;;/q;2*+1;2*-1.
What are the key properties of disodium;hydride;2-(3-hydroxysulfonothioyloxypropyl)isoindole-1,3-dione?
disodium;hydride;2-(3-hydroxysulfonothioyloxypropyl)isoindole-1,3-dione has a molecular weight of 349.34 g/mol, XLogP of -4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;hydride;2-(3-hydroxysulfonothioyloxypropyl)isoindole-1,3-dione is sourced from PubChem (CID 173377478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).