disodium;2,2-bis(2-ethylhexyl)-3-sulfobutanedioate;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid

C40H74Na2O14S2 — CID 175751765

IUPACdisodium;2,2-bis(2-ethylhexyl)-3-sulfobutanedioate;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid
SMILESCCCCC(CC)CC(CC(CC)CCCC)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)O.CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/2C20H38O7S.2Na/c1-5-9-11-15(7-3)13-20(19(23)24,14-16(8-4)12-10-6-2)17(18(21)22)28(25,26)27;1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2;;/h15-17H,5-14H2,1-4H3,(H,21,22)(H,23,24)(H,25,26,27);18H,3-17H2,1-2H3,(H,23,24,25);;/q;;2*+1/p-2
InChIKeyVIEVQXNZPKCDAX-UHFFFAOYSA-L
MW889.13 g/mol
LogP0.39
Rot. Bonds34

About disodium;2,2-bis(2-ethylhexyl)-3-sulfobutanedioate;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid

disodium;2,2-bis(2-ethylhexyl)-3-sulfobutanedioate;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid (PubChem CID 175751765) has the molecular formula C40H74Na2O14S2 and a molecular weight of 889.13 g/mol. Its IUPAC name is disodium;2,2-bis(2-ethylhexyl)-3-sulfobutanedioate;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid.

Molecular Properties

Compound Namedisodium;2,2-bis(2-ethylhexyl)-3-sulfobutanedioate;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid
PubChem CID175751765
Molecular FormulaC40H74Na2O14S2
Molecular Weight889.13 g/mol
Exact Mass888.43
IUPAC Namedisodium;2,2-bis(2-ethylhexyl)-3-sulfobutanedioate;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid
SMILESCCCCC(CC)CC(CC(CC)CCCC)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)O.CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/2C20H38O7S.2Na/c1-5-9-11-15(7-3)13-20(19(23)24,14-16(8-4)12-10-6-2)17(18(21)22)28(25,26)27;1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2;;/h15-17H,5-14H2,1-4H3,(H,21,22)(H,23,24)(H,25,26,27);18H,3-17H2,1-2H3,(H,23,24,25);;/q;;2*+1/p-2
InChIKeyVIEVQXNZPKCDAX-UHFFFAOYSA-L
XLogP0.39
TPSA241.60 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.13
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;2,2-bis(2-ethylhexyl)-3-sulfobutanedioate;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid?
The IUPAC name of disodium;2,2-bis(2-ethylhexyl)-3-sulfobutanedioate;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid (CID 175751765) is disodium;2,2-bis(2-ethylhexyl)-3-sulfobutanedioate;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid.
What is the SMILES notation for disodium;2,2-bis(2-ethylhexyl)-3-sulfobutanedioate;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid?
The canonical SMILES for disodium;2,2-bis(2-ethylhexyl)-3-sulfobutanedioate;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid is CCCCC(CC)CC(CC(CC)CCCC)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)O.CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;2,2-bis(2-ethylhexyl)-3-sulfobutanedioate;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid?
The InChIKey is VIEVQXNZPKCDAX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H38O7S.2Na/c1-5-9-11-15(7-3)13-20(19(23)24,14-16(8-4)12-10-6-2)17(18(21)22)28(25,26)27;1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2;;/h15-17H,5-14H2,1-4H3,(H,21,22)(H,23,24)(H,25,26,27);18H,3-17H2,1-2H3,(H,23,24,25);;/q;;2*+1/p-2.
What are the key properties of disodium;2,2-bis(2-ethylhexyl)-3-sulfobutanedioate;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid?
disodium;2,2-bis(2-ethylhexyl)-3-sulfobutanedioate;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid has a molecular weight of 889.13 g/mol, XLogP of 0.39, 34 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2,2-bis(2-ethylhexyl)-3-sulfobutanedioate;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid is sourced from PubChem (CID 175751765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).