1,4-bis(1-decoxypropoxy)-1,4-dioxobutane-2-sulfonic acid

C30H58O9S — CID 122612335

IUPAC1,4-bis(1-decoxypropoxy)-1,4-dioxobutane-2-sulfonic acid
SMILESCCCCCCCCCCOC(CC)OC(=O)CC(C(=O)OC(CC)OCCCCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C30H58O9S/c1-5-9-11-13-15-17-19-21-23-36-28(7-3)38-27(31)25-26(40(33,34)35)30(32)39-29(8-4)37-24-22-20-18-16-14-12-10-6-2/h26,28-29H,5-25H2,1-4H3,(H,33,34,35)
InChIKeyVRWQHNPNFZBHHC-UHFFFAOYSA-N
MW594.85 g/mol
LogP7.51
Rot. Bonds28

About 1,4-bis(1-decoxypropoxy)-1,4-dioxobutane-2-sulfonic acid

1,4-bis(1-decoxypropoxy)-1,4-dioxobutane-2-sulfonic acid (PubChem CID 122612335) has the molecular formula C30H58O9S and a molecular weight of 594.85 g/mol. Its IUPAC name is 1,4-bis(1-decoxypropoxy)-1,4-dioxobutane-2-sulfonic acid.

Molecular Properties

Compound Name1,4-bis(1-decoxypropoxy)-1,4-dioxobutane-2-sulfonic acid
PubChem CID122612335
Molecular FormulaC30H58O9S
Molecular Weight594.85 g/mol
Exact Mass594.38
IUPAC Name1,4-bis(1-decoxypropoxy)-1,4-dioxobutane-2-sulfonic acid
SMILESCCCCCCCCCCOC(CC)OC(=O)CC(C(=O)OC(CC)OCCCCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C30H58O9S/c1-5-9-11-13-15-17-19-21-23-36-28(7-3)38-27(31)25-26(40(33,34)35)30(32)39-29(8-4)37-24-22-20-18-16-14-12-10-6-2/h26,28-29H,5-25H2,1-4H3,(H,33,34,35)
InChIKeyVRWQHNPNFZBHHC-UHFFFAOYSA-N
XLogP7.51
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.85
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
CID 172862876
CID 87803052
CID 87803052
1-pentoxypropyl butanoate
CID 87362466
4-(1-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid
CID 122611372
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887
4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid
CID 175278383
disodium;hydride;4-oxo-2-sulfo-4-tridecoxybutanoic acid
CID 174767922
1,4-didecoxy-1,4-dioxobutane-2-sulfonic acid;tetrabutylazanium
CID 175021440
bis(1-butoxypropyl) dodecanedioate
CID 87198216
4-dodecoxy-1-[2-[6-[2-(4-dodecoxy-4-oxo-2-sulfobutanoyl)oxyethoxy]hexoxy]ethoxy]-1,4-dioxobutane-2-sulfonic acid
CID 122378233
CID 172740203
CID 172740203

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(1-decoxypropoxy)-1,4-dioxobutane-2-sulfonic acid?
The IUPAC name of 1,4-bis(1-decoxypropoxy)-1,4-dioxobutane-2-sulfonic acid (CID 122612335) is 1,4-bis(1-decoxypropoxy)-1,4-dioxobutane-2-sulfonic acid.
What is the SMILES notation for 1,4-bis(1-decoxypropoxy)-1,4-dioxobutane-2-sulfonic acid?
The canonical SMILES for 1,4-bis(1-decoxypropoxy)-1,4-dioxobutane-2-sulfonic acid is CCCCCCCCCCOC(CC)OC(=O)CC(C(=O)OC(CC)OCCCCCCCCCC)S(=O)(=O)O.
What is the InChIKey of 1,4-bis(1-decoxypropoxy)-1,4-dioxobutane-2-sulfonic acid?
The InChIKey is VRWQHNPNFZBHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O9S/c1-5-9-11-13-15-17-19-21-23-36-28(7-3)38-27(31)25-26(40(33,34)35)30(32)39-29(8-4)37-24-22-20-18-16-14-12-10-6-2/h26,28-29H,5-25H2,1-4H3,(H,33,34,35).
What are the key properties of 1,4-bis(1-decoxypropoxy)-1,4-dioxobutane-2-sulfonic acid?
1,4-bis(1-decoxypropoxy)-1,4-dioxobutane-2-sulfonic acid has a molecular weight of 594.85 g/mol, XLogP of 7.51, 28 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(1-decoxypropoxy)-1,4-dioxobutane-2-sulfonic acid is sourced from PubChem (CID 122612335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).