2,4-bis(benzenesulfonyloxy)butanoic acid

C16H16O8S2 — CID 57134132

IUPAC2,4-bis(benzenesulfonyloxy)butanoic acid
SMILESO=C(O)C(CCOS(=O)(=O)c1ccccc1)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16O8S2/c17-16(18)15(24-26(21,22)14-9-5-2-6-10-14)11-12-23-25(19,20)13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,17,18)
InChIKeyUPMAECZHPQVJQE-UHFFFAOYSA-N
MW400.43 g/mol
LogP1.64
Rot. Bonds9

About 2,4-bis(benzenesulfonyloxy)butanoic acid

2,4-bis(benzenesulfonyloxy)butanoic acid (PubChem CID 57134132) has the molecular formula C16H16O8S2 and a molecular weight of 400.43 g/mol. Its IUPAC name is 2,4-bis(benzenesulfonyloxy)butanoic acid.

Molecular Properties

Compound Name2,4-bis(benzenesulfonyloxy)butanoic acid
PubChem CID57134132
Molecular FormulaC16H16O8S2
Molecular Weight400.43 g/mol
Exact Mass400.03
IUPAC Name2,4-bis(benzenesulfonyloxy)butanoic acid
SMILESO=C(O)C(CCOS(=O)(=O)c1ccccc1)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16O8S2/c17-16(18)15(24-26(21,22)14-9-5-2-6-10-14)11-12-23-25(19,20)13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,17,18)
InChIKeyUPMAECZHPQVJQE-UHFFFAOYSA-N
XLogP1.64
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-propan-2-yloxyethyl benzenesulfonate
CID 141202169
phenyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate
CID 22111694
(2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid
CID 87372485
4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate
CID 89440686
2-bromoethyl benzenesulfonate
CID 3253796
CID 172684660
CID 172684660
Hydroxymethyl benzenesulfonate--aluminium (1/1)
CID 57354388
2-(2-methylpropoxy)ethyl benzenesulfonate
CID 139894281
4-propan-2-yloxybutyl benzenesulfonate
CID 139894253
6-hydroxyhexyl benzenesulfonate
CID 139815295
2-(2-methylphenyl)sulfonyloxypentanoic acid
CID 87962042
3-methylnonadecyl benzenesulfonate
CID 54191758

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(benzenesulfonyloxy)butanoic acid?
The IUPAC name of 2,4-bis(benzenesulfonyloxy)butanoic acid (CID 57134132) is 2,4-bis(benzenesulfonyloxy)butanoic acid.
What is the SMILES notation for 2,4-bis(benzenesulfonyloxy)butanoic acid?
The canonical SMILES for 2,4-bis(benzenesulfonyloxy)butanoic acid is O=C(O)C(CCOS(=O)(=O)c1ccccc1)OS(=O)(=O)c1ccccc1.
What is the InChIKey of 2,4-bis(benzenesulfonyloxy)butanoic acid?
The InChIKey is UPMAECZHPQVJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O8S2/c17-16(18)15(24-26(21,22)14-9-5-2-6-10-14)11-12-23-25(19,20)13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,17,18).
What are the key properties of 2,4-bis(benzenesulfonyloxy)butanoic acid?
2,4-bis(benzenesulfonyloxy)butanoic acid has a molecular weight of 400.43 g/mol, XLogP of 1.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(benzenesulfonyloxy)butanoic acid is sourced from PubChem (CID 57134132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).