Butanedioic acid, 2-sulfo-, 1,4-dioctyl ester, sodium salt (1:1)

C20H38NaO7S — CID 53249634

IUPAC—
SMILESCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O.[Na]
InChIInChI=1S/C20H38O7S.Na/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2;/h18H,3-17H2,1-2H3,(H,23,24,25);
InChIKeyCUOSYYRDANYHTL-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.06
Rot. Bonds18

About Butanedioic acid, 2-sulfo-, 1,4-dioctyl ester, sodium salt (1:1)

Butanedioic acid, 2-sulfo-, 1,4-dioctyl ester, sodium salt (1:1) (PubChem CID 53249634) has the molecular formula C20H38NaO7S and a molecular weight of 445.57 g/mol.

Molecular Properties

Compound NameButanedioic acid, 2-sulfo-, 1,4-dioctyl ester, sodium salt (1:1)
PubChem CID53249634
Molecular FormulaC20H38NaO7S
Molecular Weight445.57 g/mol
Exact Mass445.22
IUPAC Name—
SMILESCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O.[Na]
InChIInChI=1S/C20H38O7S.Na/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2;/h18H,3-17H2,1-2H3,(H,23,24,25);
InChIKeyCUOSYYRDANYHTL-UHFFFAOYSA-N
XLogP4.06
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 Butanedioic acid, 2-sulfo-, 1,4-dioctyl ester, sodium salt (1:1)?
The IUPAC name of Butanedioic acid, 2-sulfo-, 1,4-dioctyl ester, sodium salt (1:1) (CID 53249634) is not available.
What is the SMILES notation for Butanedioic acid, 2-sulfo-, 1,4-dioctyl ester, sodium salt (1:1)?
The canonical SMILES for Butanedioic acid, 2-sulfo-, 1,4-dioctyl ester, sodium salt (1:1) is CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O.[Na].
What is the InChIKey of Butanedioic acid, 2-sulfo-, 1,4-dioctyl ester, sodium salt (1:1)?
The InChIKey is CUOSYYRDANYHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O7S.Na/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2;/h18H,3-17H2,1-2H3,(H,23,24,25);.
What are the key properties of Butanedioic acid, 2-sulfo-, 1,4-dioctyl ester, sodium salt (1:1)?
Butanedioic acid, 2-sulfo-, 1,4-dioctyl ester, sodium salt (1:1) has a molecular weight of 445.57 g/mol, XLogP of 4.06, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Butanedioic acid, 2-sulfo-, 1,4-dioctyl ester, sodium salt (1:1) is sourced from PubChem (CID 53249634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).