(2,5-dioxopyrrolidin-3-yl) hexane-1-sulfonate

C10H17NO5S — CID 87968447

IUPAC(2,5-dioxopyrrolidin-3-yl) hexane-1-sulfonate
SMILESCCCCCCS(=O)(=O)OC1CC(=O)NC1=O
InChIInChI=1S/C10H17NO5S/c1-2-3-4-5-6-17(14,15)16-8-7-9(12)11-10(8)13/h8H,2-7H2,1H3,(H,11,12,13)
InChIKeyGEOIRLJKLVEIGS-UHFFFAOYSA-N
MW263.31 g/mol
LogP0.33
Rot. Bonds7

About (2,5-dioxopyrrolidin-3-yl) hexane-1-sulfonate

(2,5-dioxopyrrolidin-3-yl) hexane-1-sulfonate (PubChem CID 87968447) has the molecular formula C10H17NO5S and a molecular weight of 263.31 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-3-yl) hexane-1-sulfonate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-3-yl) hexane-1-sulfonate
PubChem CID87968447
Molecular FormulaC10H17NO5S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC Name(2,5-dioxopyrrolidin-3-yl) hexane-1-sulfonate
SMILESCCCCCCS(=O)(=O)OC1CC(=O)NC1=O
InChIInChI=1S/C10H17NO5S/c1-2-3-4-5-6-17(14,15)16-8-7-9(12)11-10(8)13/h8H,2-7H2,1H3,(H,11,12,13)
InChIKeyGEOIRLJKLVEIGS-UHFFFAOYSA-N
XLogP0.33
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 50.33
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-3-yl) ethanesulfonate
CID 87067948
(2,5-dioxopyrrolidin-3-yl) phenylmethanesulfonate
CID 172689647
3-hexylpyrrolidine-2,5-dione;hydrochloride
CID 70281671
[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hexadecane-1-sulfonate
CID 10389899
methyl docosane-1-sulfonate;3-methylideneaziridin-2-one
CID 174792540
(2,5-dioxopyrrolidin-3-yl) trifluoromethanesulfonate;hydrazine
CID 162208789
dipotassium;dodecylsulfonyloxysulfonyl dodecane-1-sulfonate;hydride
CID 174960478
3-[(E)-hexadec-1-enyl]pyrrolidine-2,5-dione
CID 23513051
3-undec-1-enylpyrrolidine-2,5-dione
CID 70619717
3-heptadecan-3-ylpyrrolidine-2,5-dione
CID 69050802
3-hydroperoxypyrrolidine-2,5-dione
CID 141263831
ethyl dodecane-1-sulfonate
CID 91372072

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-3-yl) hexane-1-sulfonate?
The IUPAC name of (2,5-dioxopyrrolidin-3-yl) hexane-1-sulfonate (CID 87968447) is (2,5-dioxopyrrolidin-3-yl) hexane-1-sulfonate.
What is the SMILES notation for (2,5-dioxopyrrolidin-3-yl) hexane-1-sulfonate?
The canonical SMILES for (2,5-dioxopyrrolidin-3-yl) hexane-1-sulfonate is CCCCCCS(=O)(=O)OC1CC(=O)NC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-3-yl) hexane-1-sulfonate?
The InChIKey is GEOIRLJKLVEIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5S/c1-2-3-4-5-6-17(14,15)16-8-7-9(12)11-10(8)13/h8H,2-7H2,1H3,(H,11,12,13).
What are the key properties of (2,5-dioxopyrrolidin-3-yl) hexane-1-sulfonate?
(2,5-dioxopyrrolidin-3-yl) hexane-1-sulfonate has a molecular weight of 263.31 g/mol, XLogP of 0.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-3-yl) hexane-1-sulfonate is sourced from PubChem (CID 87968447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).