2,3-dihexyl-2-sulfobutanedioic acid

C16H30O7S — CID 18327175

IUPAC2,3-dihexyl-2-sulfobutanedioic acid
SMILESCCCCCCC(C(=O)O)C(CCCCCC)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C16H30O7S/c1-3-5-7-9-11-13(14(17)18)16(15(19)20,24(21,22)23)12-10-8-6-4-2/h13H,3-12H2,1-2H3,(H,17,18)(H,19,20)(H,21,22,23)
InChIKeySNVULHNWYHTKBM-UHFFFAOYSA-N
MW366.48 g/mol
LogP3.34
Rot. Bonds14

About 2,3-dihexyl-2-sulfobutanedioic acid

2,3-dihexyl-2-sulfobutanedioic acid (PubChem CID 18327175) has the molecular formula C16H30O7S and a molecular weight of 366.48 g/mol. Its IUPAC name is 2,3-dihexyl-2-sulfobutanedioic acid.

Molecular Properties

Compound Name2,3-dihexyl-2-sulfobutanedioic acid
PubChem CID18327175
Molecular FormulaC16H30O7S
Molecular Weight366.48 g/mol
Exact Mass366.17
IUPAC Name2,3-dihexyl-2-sulfobutanedioic acid
SMILESCCCCCCC(C(=O)O)C(CCCCCC)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C16H30O7S/c1-3-5-7-9-11-13(14(17)18)16(15(19)20,24(21,22)23)12-10-8-6-4-2/h13H,3-12H2,1-2H3,(H,17,18)(H,19,20)(H,21,22,23)
InChIKeySNVULHNWYHTKBM-UHFFFAOYSA-N
XLogP3.34
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 53.34
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-dihexyl-2-sulfobutanedioic acid?
The IUPAC name of 2,3-dihexyl-2-sulfobutanedioic acid (CID 18327175) is 2,3-dihexyl-2-sulfobutanedioic acid.
What is the SMILES notation for 2,3-dihexyl-2-sulfobutanedioic acid?
The canonical SMILES for 2,3-dihexyl-2-sulfobutanedioic acid is CCCCCCC(C(=O)O)C(CCCCCC)(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2,3-dihexyl-2-sulfobutanedioic acid?
The InChIKey is SNVULHNWYHTKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O7S/c1-3-5-7-9-11-13(14(17)18)16(15(19)20,24(21,22)23)12-10-8-6-4-2/h13H,3-12H2,1-2H3,(H,17,18)(H,19,20)(H,21,22,23).
What are the key properties of 2,3-dihexyl-2-sulfobutanedioic acid?
2,3-dihexyl-2-sulfobutanedioic acid has a molecular weight of 366.48 g/mol, XLogP of 3.34, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihexyl-2-sulfobutanedioic acid is sourced from PubChem (CID 18327175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).