2,3-di(octan-3-yl)-2-sulfobutanedioic acid

C20H38O7S — CID 21249594

IUPAC2,3-di(octan-3-yl)-2-sulfobutanedioic acid
SMILESCCCCCC(CC)C(C(=O)O)C(C(=O)O)(C(CC)CCCCC)S(=O)(=O)O
InChIInChI=1S/C20H38O7S/c1-5-9-11-13-15(7-3)17(18(21)22)20(19(23)24,28(25,26)27)16(8-4)14-12-10-6-2/h15-17H,5-14H2,1-4H3,(H,21,22)(H,23,24)(H,25,26,27)
InChIKeyIJSCRHMUDGKSSL-UHFFFAOYSA-N
MW422.58 g/mol
LogP4.61
Rot. Bonds16

About 2,3-di(octan-3-yl)-2-sulfobutanedioic acid

2,3-di(octan-3-yl)-2-sulfobutanedioic acid (PubChem CID 21249594) has the molecular formula C20H38O7S and a molecular weight of 422.58 g/mol. Its IUPAC name is 2,3-di(octan-3-yl)-2-sulfobutanedioic acid.

Molecular Properties

Compound Name2,3-di(octan-3-yl)-2-sulfobutanedioic acid
PubChem CID21249594
Molecular FormulaC20H38O7S
Molecular Weight422.58 g/mol
Exact Mass422.23
IUPAC Name2,3-di(octan-3-yl)-2-sulfobutanedioic acid
SMILESCCCCCC(CC)C(C(=O)O)C(C(=O)O)(C(CC)CCCCC)S(=O)(=O)O
InChIInChI=1S/C20H38O7S/c1-5-9-11-13-15(7-3)17(18(21)22)20(19(23)24,28(25,26)27)16(8-4)14-12-10-6-2/h15-17H,5-14H2,1-4H3,(H,21,22)(H,23,24)(H,25,26,27)
InChIKeyIJSCRHMUDGKSSL-UHFFFAOYSA-N
XLogP4.61
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2,3-di(octan-3-yl)-2-sulfobutanedioic acid?
The IUPAC name of 2,3-di(octan-3-yl)-2-sulfobutanedioic acid (CID 21249594) is 2,3-di(octan-3-yl)-2-sulfobutanedioic acid.
What is the SMILES notation for 2,3-di(octan-3-yl)-2-sulfobutanedioic acid?
The canonical SMILES for 2,3-di(octan-3-yl)-2-sulfobutanedioic acid is CCCCCC(CC)C(C(=O)O)C(C(=O)O)(C(CC)CCCCC)S(=O)(=O)O.
What is the InChIKey of 2,3-di(octan-3-yl)-2-sulfobutanedioic acid?
The InChIKey is IJSCRHMUDGKSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O7S/c1-5-9-11-13-15(7-3)17(18(21)22)20(19(23)24,28(25,26)27)16(8-4)14-12-10-6-2/h15-17H,5-14H2,1-4H3,(H,21,22)(H,23,24)(H,25,26,27).
What are the key properties of 2,3-di(octan-3-yl)-2-sulfobutanedioic acid?
2,3-di(octan-3-yl)-2-sulfobutanedioic acid has a molecular weight of 422.58 g/mol, XLogP of 4.61, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(octan-3-yl)-2-sulfobutanedioic acid is sourced from PubChem (CID 21249594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).