sodium;1,4-di(hexan-2-yloxy)-1,4-dioxobutane-2-sulfonic acid;hydride

C16H31NaO7S — CID 173069796

IUPACsodium;1,4-di(hexan-2-yloxy)-1,4-dioxobutane-2-sulfonic acid;hydride
SMILESCCCCC(C)OC(=O)CC(C(=O)OC(C)CCCC)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C16H30O7S.Na.H/c1-5-7-9-12(3)22-15(17)11-14(24(19,20)21)16(18)23-13(4)10-8-6-2;;/h12-14H,5-11H2,1-4H3,(H,19,20,21);;/q;+1;-1
InChIKeyXTOZQQCGTIUOHO-UHFFFAOYSA-N
MW390.47 g/mol
LogP-0.01
Rot. Bonds12

About sodium;1,4-di(hexan-2-yloxy)-1,4-dioxobutane-2-sulfonic acid;hydride

sodium;1,4-di(hexan-2-yloxy)-1,4-dioxobutane-2-sulfonic acid;hydride (PubChem CID 173069796) has the molecular formula C16H31NaO7S and a molecular weight of 390.47 g/mol. Its IUPAC name is sodium;1,4-di(hexan-2-yloxy)-1,4-dioxobutane-2-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;1,4-di(hexan-2-yloxy)-1,4-dioxobutane-2-sulfonic acid;hydride
PubChem CID173069796
Molecular FormulaC16H31NaO7S
Molecular Weight390.47 g/mol
Exact Mass390.17
IUPAC Namesodium;1,4-di(hexan-2-yloxy)-1,4-dioxobutane-2-sulfonic acid;hydride
SMILESCCCCC(C)OC(=O)CC(C(=O)OC(C)CCCC)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C16H30O7S.Na.H/c1-5-7-9-12(3)22-15(17)11-14(24(19,20)21)16(18)23-13(4)10-8-6-2;;/h12-14H,5-11H2,1-4H3,(H,19,20,21);;/q;+1;-1
InChIKeyXTOZQQCGTIUOHO-UHFFFAOYSA-N
XLogP-0.01
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 5-0.01
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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Related Compounds

sodium 1,4-di(nonan-2-yloxy)-1,4-dioxobutane-2-sulfonate
CID 132556009
octan-2-yl 3-aminobutanoate
CID 61302109
hexan-2-yl propanoate
CID 54289868
calcium;sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride
CID 173045641
sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid
CID 18538186
1,4-bis(4-methylheptan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid
CID 101087304
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride;λ2-stannane;dihydrofluoride
CID 173330805
4-O-ethyl 1-O-hexan-2-yl 2-hydroxybutanedioate
CID 174961620
disodium;hydride;4-octadecan-9-yloxy-4-oxo-3-sulfobutanoic acid
CID 173009951
disodium;hydride;4-oxo-2-sulfo-4-tridecoxybutanoic acid
CID 174767922
1,4-bis(1-decoxypropoxy)-1,4-dioxobutane-2-sulfonic acid
CID 122612335
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887

Frequently Asked Questions

What is the IUPAC name of sodium;1,4-di(hexan-2-yloxy)-1,4-dioxobutane-2-sulfonic acid;hydride?
The IUPAC name of sodium;1,4-di(hexan-2-yloxy)-1,4-dioxobutane-2-sulfonic acid;hydride (CID 173069796) is sodium;1,4-di(hexan-2-yloxy)-1,4-dioxobutane-2-sulfonic acid;hydride.
What is the SMILES notation for sodium;1,4-di(hexan-2-yloxy)-1,4-dioxobutane-2-sulfonic acid;hydride?
The canonical SMILES for sodium;1,4-di(hexan-2-yloxy)-1,4-dioxobutane-2-sulfonic acid;hydride is CCCCC(C)OC(=O)CC(C(=O)OC(C)CCCC)S(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;1,4-di(hexan-2-yloxy)-1,4-dioxobutane-2-sulfonic acid;hydride?
The InChIKey is XTOZQQCGTIUOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O7S.Na.H/c1-5-7-9-12(3)22-15(17)11-14(24(19,20)21)16(18)23-13(4)10-8-6-2;;/h12-14H,5-11H2,1-4H3,(H,19,20,21);;/q;+1;-1.
What are the key properties of sodium;1,4-di(hexan-2-yloxy)-1,4-dioxobutane-2-sulfonic acid;hydride?
sodium;1,4-di(hexan-2-yloxy)-1,4-dioxobutane-2-sulfonic acid;hydride has a molecular weight of 390.47 g/mol, XLogP of -0.01, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1,4-di(hexan-2-yloxy)-1,4-dioxobutane-2-sulfonic acid;hydride is sourced from PubChem (CID 173069796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).