1,4-bis[(4,4-dimethyl-2-oxooxolan-3-yl)oxy]-1,4-dioxobutane-2-sulfonate

C16H21O11S- — CID 140586125

IUPAC1,4-bis[(4,4-dimethyl-2-oxooxolan-3-yl)oxy]-1,4-dioxobutane-2-sulfonate
SMILESCC1(C)COC(=O)C1OC(=O)CC(C(=O)OC1C(=O)OCC1(C)C)S(=O)(=O)[O-]
InChIInChI=1S/C16H22O11S/c1-15(2)6-24-13(19)10(15)26-9(17)5-8(28(21,22)23)12(18)27-11-14(20)25-7-16(11,3)4/h8,10-11H,5-7H2,1-4H3,(H,21,22,23)/p-1
InChIKeyBPQWIMBMQIEIPW-UHFFFAOYSA-M
MW421.40 g/mol
LogP-0.72
Rot. Bonds6

About 1,4-bis[(4,4-dimethyl-2-oxooxolan-3-yl)oxy]-1,4-dioxobutane-2-sulfonate

1,4-bis[(4,4-dimethyl-2-oxooxolan-3-yl)oxy]-1,4-dioxobutane-2-sulfonate (PubChem CID 140586125) has the molecular formula C16H21O11S- and a molecular weight of 421.40 g/mol. Its IUPAC name is 1,4-bis[(4,4-dimethyl-2-oxooxolan-3-yl)oxy]-1,4-dioxobutane-2-sulfonate.

Molecular Properties

Compound Name1,4-bis[(4,4-dimethyl-2-oxooxolan-3-yl)oxy]-1,4-dioxobutane-2-sulfonate
PubChem CID140586125
Molecular FormulaC16H21O11S-
Molecular Weight421.40 g/mol
Exact Mass421.08
IUPAC Name1,4-bis[(4,4-dimethyl-2-oxooxolan-3-yl)oxy]-1,4-dioxobutane-2-sulfonate
SMILESCC1(C)COC(=O)C1OC(=O)CC(C(=O)OC1C(=O)OCC1(C)C)S(=O)(=O)[O-]
InChIInChI=1S/C16H22O11S/c1-15(2)6-24-13(19)10(15)26-9(17)5-8(28(21,22)23)12(18)27-11-14(20)25-7-16(11,3)4/h8,10-11H,5-7H2,1-4H3,(H,21,22,23)/p-1
InChIKeyBPQWIMBMQIEIPW-UHFFFAOYSA-M
XLogP-0.72
TPSA162.40 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.40
LogP ≤ 5-0.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,4-bis[(4,4-dimethyl-2-oxooxolan-3-yl)oxy]-1,4-dioxobutane-2-sulfonate with MolForge

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Launch Full Analysis

Related Compounds

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-bromo-3,3-dimethylbutanoate
CID 11109577
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-bromo-3-methylbutanoate
CID 15517932
4-O-(4,4-dimethyl-2-oxooxolan-3-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 59616357
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (Z)-2-bromohex-3-enoate
CID 134988547
(4,4-dimethyl-2-oxooxolan-3-yl) 2-morpholin-4-ylacetate
CID 170264942
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-bromo-4-cyclohexylbutanoate
CID 10832415
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-2,4-dimethylpent-2-enoate
CID 11287907
(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;ethane
CID 144704866
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2R)-2-(4-chlorophenoxy)propanoate
CID 15864456
3-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 1-O-(4,4-dimethyl-2-oxooxolan-3-yl) propane-1,3-disulfonate
CID 118391032
[1-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 20686217
3-(4,4-dimethyl-2-oxooxolan-3-yl)oxysulfonylpropane-1-sulfonic acid
CID 75586194

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(4,4-dimethyl-2-oxooxolan-3-yl)oxy]-1,4-dioxobutane-2-sulfonate?
The IUPAC name of 1,4-bis[(4,4-dimethyl-2-oxooxolan-3-yl)oxy]-1,4-dioxobutane-2-sulfonate (CID 140586125) is 1,4-bis[(4,4-dimethyl-2-oxooxolan-3-yl)oxy]-1,4-dioxobutane-2-sulfonate.
What is the SMILES notation for 1,4-bis[(4,4-dimethyl-2-oxooxolan-3-yl)oxy]-1,4-dioxobutane-2-sulfonate?
The canonical SMILES for 1,4-bis[(4,4-dimethyl-2-oxooxolan-3-yl)oxy]-1,4-dioxobutane-2-sulfonate is CC1(C)COC(=O)C1OC(=O)CC(C(=O)OC1C(=O)OCC1(C)C)S(=O)(=O)[O-].
What is the InChIKey of 1,4-bis[(4,4-dimethyl-2-oxooxolan-3-yl)oxy]-1,4-dioxobutane-2-sulfonate?
The InChIKey is BPQWIMBMQIEIPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H22O11S/c1-15(2)6-24-13(19)10(15)26-9(17)5-8(28(21,22)23)12(18)27-11-14(20)25-7-16(11,3)4/h8,10-11H,5-7H2,1-4H3,(H,21,22,23)/p-1.
What are the key properties of 1,4-bis[(4,4-dimethyl-2-oxooxolan-3-yl)oxy]-1,4-dioxobutane-2-sulfonate?
1,4-bis[(4,4-dimethyl-2-oxooxolan-3-yl)oxy]-1,4-dioxobutane-2-sulfonate has a molecular weight of 421.40 g/mol, XLogP of -0.72, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(4,4-dimethyl-2-oxooxolan-3-yl)oxy]-1,4-dioxobutane-2-sulfonate is sourced from PubChem (CID 140586125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).