3-(furan-2-carbonyloxy)propane-1-sulfonic acid

C8H10O6S — CID 88573646

IUPAC3-(furan-2-carbonyloxy)propane-1-sulfonic acid
SMILESO=C(OCCCS(=O)(=O)O)c1ccco1
InChIInChI=1S/C8H10O6S/c9-8(7-3-1-4-13-7)14-5-2-6-15(10,11)12/h1,3-4H,2,5-6H2,(H,10,11,12)
InChIKeyGWCTZOSLTNYACQ-UHFFFAOYSA-N
MW234.23 g/mol
LogP0.71
Rot. Bonds5

About 3-(furan-2-carbonyloxy)propane-1-sulfonic acid

3-(furan-2-carbonyloxy)propane-1-sulfonic acid (PubChem CID 88573646) has the molecular formula C8H10O6S and a molecular weight of 234.23 g/mol. Its IUPAC name is 3-(furan-2-carbonyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(furan-2-carbonyloxy)propane-1-sulfonic acid
PubChem CID88573646
Molecular FormulaC8H10O6S
Molecular Weight234.23 g/mol
Exact Mass234.02
IUPAC Name3-(furan-2-carbonyloxy)propane-1-sulfonic acid
SMILESO=C(OCCCS(=O)(=O)O)c1ccco1
InChIInChI=1S/C8H10O6S/c9-8(7-3-1-4-13-7)14-5-2-6-15(10,11)12/h1,3-4H,2,5-6H2,(H,10,11,12)
InChIKeyGWCTZOSLTNYACQ-UHFFFAOYSA-N
XLogP0.71
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

3-(furan-2-carbonyloxy)propane-1-sulfonate
CID 140586101
6-chlorohexyl furan-2-carboxylate
CID 91704997
3-trimethylstannylpropyl furan-2-carboxylate
CID 12901421
bromomethyl furan-2-carboxylate
CID 54363056
3-(3-methylbutylamino)propyl furan-2-carboxylate
CID 82532005
3,3-dimethylhex-5-enyl furan-2-carboxylate
CID 134970089
3-(2-henicosoxycarbonylbenzoyl)oxypropane-1-sulfonic acid
CID 101304776
(4-pentoxycarbonylphenyl) furan-2-carboxylate
CID 4024442
[5-(furan-2-carbonyloxymethyl)-3-pyridinyl]methyl furan-2-carboxylate
CID 4534837
3-(2-methylpiperidin-1-yl)propyl furan-2-carboxylate;hydrochloride
CID 3050997
[2-(4-butoxycarbonylanilino)-2-oxoethyl] furan-2-carboxylate
CID 2631611
4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid
CID 101304834

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-carbonyloxy)propane-1-sulfonic acid?
The IUPAC name of 3-(furan-2-carbonyloxy)propane-1-sulfonic acid (CID 88573646) is 3-(furan-2-carbonyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-(furan-2-carbonyloxy)propane-1-sulfonic acid?
The canonical SMILES for 3-(furan-2-carbonyloxy)propane-1-sulfonic acid is O=C(OCCCS(=O)(=O)O)c1ccco1.
What is the InChIKey of 3-(furan-2-carbonyloxy)propane-1-sulfonic acid?
The InChIKey is GWCTZOSLTNYACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O6S/c9-8(7-3-1-4-13-7)14-5-2-6-15(10,11)12/h1,3-4H,2,5-6H2,(H,10,11,12).
What are the key properties of 3-(furan-2-carbonyloxy)propane-1-sulfonic acid?
3-(furan-2-carbonyloxy)propane-1-sulfonic acid has a molecular weight of 234.23 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-carbonyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 88573646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).