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

C16H22O11S — CID 88573677

IUPAC1,4-bis[(4,4-dimethyl-2-oxooxolan-3-yl)oxy]-1,4-dioxobutane-2-sulfonic acid
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)
InChIKeyBPQWIMBMQIEIPW-UHFFFAOYSA-N
MW422.41 g/mol
LogP-0.38
Rot. Bonds6

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

1,4-bis[(4,4-dimethyl-2-oxooxolan-3-yl)oxy]-1,4-dioxobutane-2-sulfonic acid (PubChem CID 88573677) has the molecular formula C16H22O11S and a molecular weight of 422.41 g/mol. Its IUPAC name is 1,4-bis[(4,4-dimethyl-2-oxooxolan-3-yl)oxy]-1,4-dioxobutane-2-sulfonic acid.

Molecular Properties

Compound Name1,4-bis[(4,4-dimethyl-2-oxooxolan-3-yl)oxy]-1,4-dioxobutane-2-sulfonic acid
PubChem CID88573677
Molecular FormulaC16H22O11S
Molecular Weight422.41 g/mol
Exact Mass422.09
IUPAC Name1,4-bis[(4,4-dimethyl-2-oxooxolan-3-yl)oxy]-1,4-dioxobutane-2-sulfonic acid
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)
InChIKeyBPQWIMBMQIEIPW-UHFFFAOYSA-N
XLogP-0.38
TPSA159.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(4,4-dimethyl-2-oxooxolan-3-yl)oxy]-1,4-dioxobutane-2-sulfonic acid?
The IUPAC name of 1,4-bis[(4,4-dimethyl-2-oxooxolan-3-yl)oxy]-1,4-dioxobutane-2-sulfonic acid (CID 88573677) is 1,4-bis[(4,4-dimethyl-2-oxooxolan-3-yl)oxy]-1,4-dioxobutane-2-sulfonic acid.
What is the SMILES notation for 1,4-bis[(4,4-dimethyl-2-oxooxolan-3-yl)oxy]-1,4-dioxobutane-2-sulfonic acid?
The canonical SMILES for 1,4-bis[(4,4-dimethyl-2-oxooxolan-3-yl)oxy]-1,4-dioxobutane-2-sulfonic acid 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-sulfonic acid?
The InChIKey is BPQWIMBMQIEIPW-UHFFFAOYSA-N. 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).
What are the key properties of 1,4-bis[(4,4-dimethyl-2-oxooxolan-3-yl)oxy]-1,4-dioxobutane-2-sulfonic acid?
1,4-bis[(4,4-dimethyl-2-oxooxolan-3-yl)oxy]-1,4-dioxobutane-2-sulfonic acid has a molecular weight of 422.41 g/mol, XLogP of -0.38, 6 rotatable bonds, 1 hydrogen bond donors, and 10 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-sulfonic acid is sourced from PubChem (CID 88573677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).