sodium 2-(6-oxidosulfonothioyloxyhexyl)isoindole-1,3-dione

C14H16NNaO5S2 — CID 130234058

IUPACsodium 2-(6-oxidosulfonothioyloxyhexyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCOS(=O)([O-])=S.[Na+]
InChIInChI=1S/C14H17NO5S2.Na/c16-13-11-7-3-4-8-12(11)14(17)15(13)9-5-1-2-6-10-20-22(18,19)21;/h3-4,7-8H,1-2,5-6,9-10H2,(H,18,19,21);/q;+1/p-1
InChIKeyQIICNSMPZPZDBF-UHFFFAOYSA-M
MW365.41 g/mol
LogP-1.34
Rot. Bonds8

About sodium 2-(6-oxidosulfonothioyloxyhexyl)isoindole-1,3-dione

sodium 2-(6-oxidosulfonothioyloxyhexyl)isoindole-1,3-dione (PubChem CID 130234058) has the molecular formula C14H16NNaO5S2 and a molecular weight of 365.41 g/mol. Its IUPAC name is sodium 2-(6-oxidosulfonothioyloxyhexyl)isoindole-1,3-dione.

Molecular Properties

Compound Namesodium 2-(6-oxidosulfonothioyloxyhexyl)isoindole-1,3-dione
PubChem CID130234058
Molecular FormulaC14H16NNaO5S2
Molecular Weight365.41 g/mol
Exact Mass365.04
IUPAC Namesodium 2-(6-oxidosulfonothioyloxyhexyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCOS(=O)([O-])=S.[Na+]
InChIInChI=1S/C14H17NO5S2.Na/c16-13-11-7-3-4-8-12(11)14(17)15(13)9-5-1-2-6-10-20-22(18,19)21;/h3-4,7-8H,1-2,5-6,9-10H2,(H,18,19,21);/q;+1/p-1
InChIKeyQIICNSMPZPZDBF-UHFFFAOYSA-M
XLogP-1.34
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 5-1.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

disodium;hydride;2-(3-hydroxysulfonothioyloxypropyl)isoindole-1,3-dione
CID 173377478
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
2-(5-pentoxypentyl)isoindole-1,3-dione
CID 139959537
4-(1,3-dioxoisoindol-2-yl)butylsulfanyl sulfate
CID 23326213
3-(1,3-dioxoisoindol-2-yl)propyl 4-tert-butylbenzenesulfonate
CID 110504539
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
CID 88976080
CID 88976080
2-[7-(2,2-dimethylpropoxy)heptyl]isoindole-1,3-dione
CID 139959344
10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium;methanesulfonate
CID 89429070
3-(1,3-dioxoisoindol-2-yl)propan-1-olate
CID 140721734
CID 57427465
CID 57427465

Frequently Asked Questions

What is the IUPAC name of sodium 2-(6-oxidosulfonothioyloxyhexyl)isoindole-1,3-dione?
The IUPAC name of sodium 2-(6-oxidosulfonothioyloxyhexyl)isoindole-1,3-dione (CID 130234058) is sodium 2-(6-oxidosulfonothioyloxyhexyl)isoindole-1,3-dione.
What is the SMILES notation for sodium 2-(6-oxidosulfonothioyloxyhexyl)isoindole-1,3-dione?
The canonical SMILES for sodium 2-(6-oxidosulfonothioyloxyhexyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCCCOS(=O)([O-])=S.[Na+].
What is the InChIKey of sodium 2-(6-oxidosulfonothioyloxyhexyl)isoindole-1,3-dione?
The InChIKey is QIICNSMPZPZDBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17NO5S2.Na/c16-13-11-7-3-4-8-12(11)14(17)15(13)9-5-1-2-6-10-20-22(18,19)21;/h3-4,7-8H,1-2,5-6,9-10H2,(H,18,19,21);/q;+1/p-1.
What are the key properties of sodium 2-(6-oxidosulfonothioyloxyhexyl)isoindole-1,3-dione?
sodium 2-(6-oxidosulfonothioyloxyhexyl)isoindole-1,3-dione has a molecular weight of 365.41 g/mol, XLogP of -1.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(6-oxidosulfonothioyloxyhexyl)isoindole-1,3-dione is sourced from PubChem (CID 130234058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).