1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydrate

C20H40O8S — CID 134813005

IUPAC1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydrate
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O.O
InChIInChI=1S/C20H38O7S.H2O/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h16-18H,5-15H2,1-4H3,(H,23,24,25);1H2
InChIKeyJOSBVSARPOEBSJ-UHFFFAOYSA-N
MW440.60 g/mol
LogP3.33
Rot. Bonds16

About 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydrate

1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydrate (PubChem CID 134813005) has the molecular formula C20H40O8S and a molecular weight of 440.60 g/mol. Its IUPAC name is 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydrate.

Molecular Properties

Compound Name1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydrate
PubChem CID134813005
Molecular FormulaC20H40O8S
Molecular Weight440.60 g/mol
Exact Mass440.24
IUPAC Name1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydrate
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O.O
InChIInChI=1S/C20H38O7S.H2O/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h16-18H,5-15H2,1-4H3,(H,23,24,25);1H2
InChIKeyJOSBVSARPOEBSJ-UHFFFAOYSA-N
XLogP3.33
TPSA138.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.60
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydrate?
The IUPAC name of 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydrate (CID 134813005) is 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydrate.
What is the SMILES notation for 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydrate?
The canonical SMILES for 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydrate is CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O.O.
What is the InChIKey of 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydrate?
The InChIKey is JOSBVSARPOEBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O7S.H2O/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h16-18H,5-15H2,1-4H3,(H,23,24,25);1H2.
What are the key properties of 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydrate?
1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydrate has a molecular weight of 440.60 g/mol, XLogP of 3.33, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydrate is sourced from PubChem (CID 134813005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).