3-[(3-methyl-2-oxooxolan-3-yl)methoxysulfonyl]propane-1-sulfonic acid

C9H16O8S2 — CID 50939310

IUPAC3-[(3-methyl-2-oxooxolan-3-yl)methoxysulfonyl]propane-1-sulfonic acid
SMILESCC1(COS(=O)(=O)CCCS(=O)(=O)O)CCOC1=O
InChIInChI=1S/C9H16O8S2/c1-9(3-4-16-8(9)10)7-17-19(14,15)6-2-5-18(11,12)13/h2-7H2,1H3,(H,11,12,13)
InChIKeyKPWHIKHZASCMIA-UHFFFAOYSA-N
MW316.35 g/mol
LogP-0.44
Rot. Bonds7

About 3-[(3-methyl-2-oxooxolan-3-yl)methoxysulfonyl]propane-1-sulfonic acid

3-[(3-methyl-2-oxooxolan-3-yl)methoxysulfonyl]propane-1-sulfonic acid (PubChem CID 50939310) has the molecular formula C9H16O8S2 and a molecular weight of 316.35 g/mol. Its IUPAC name is 3-[(3-methyl-2-oxooxolan-3-yl)methoxysulfonyl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(3-methyl-2-oxooxolan-3-yl)methoxysulfonyl]propane-1-sulfonic acid
PubChem CID50939310
Molecular FormulaC9H16O8S2
Molecular Weight316.35 g/mol
Exact Mass316.03
IUPAC Name3-[(3-methyl-2-oxooxolan-3-yl)methoxysulfonyl]propane-1-sulfonic acid
SMILESCC1(COS(=O)(=O)CCCS(=O)(=O)O)CCOC1=O
InChIInChI=1S/C9H16O8S2/c1-9(3-4-16-8(9)10)7-17-19(14,15)6-2-5-18(11,12)13/h2-7H2,1H3,(H,11,12,13)
InChIKeyKPWHIKHZASCMIA-UHFFFAOYSA-N
XLogP-0.44
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-2-oxooxolan-3-yl)methoxysulfonyl]propane-1-sulfonic acid?
The IUPAC name of 3-[(3-methyl-2-oxooxolan-3-yl)methoxysulfonyl]propane-1-sulfonic acid (CID 50939310) is 3-[(3-methyl-2-oxooxolan-3-yl)methoxysulfonyl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(3-methyl-2-oxooxolan-3-yl)methoxysulfonyl]propane-1-sulfonic acid?
The canonical SMILES for 3-[(3-methyl-2-oxooxolan-3-yl)methoxysulfonyl]propane-1-sulfonic acid is CC1(COS(=O)(=O)CCCS(=O)(=O)O)CCOC1=O.
What is the InChIKey of 3-[(3-methyl-2-oxooxolan-3-yl)methoxysulfonyl]propane-1-sulfonic acid?
The InChIKey is KPWHIKHZASCMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O8S2/c1-9(3-4-16-8(9)10)7-17-19(14,15)6-2-5-18(11,12)13/h2-7H2,1H3,(H,11,12,13).
What are the key properties of 3-[(3-methyl-2-oxooxolan-3-yl)methoxysulfonyl]propane-1-sulfonic acid?
3-[(3-methyl-2-oxooxolan-3-yl)methoxysulfonyl]propane-1-sulfonic acid has a molecular weight of 316.35 g/mol, XLogP of -0.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-2-oxooxolan-3-yl)methoxysulfonyl]propane-1-sulfonic acid is sourced from PubChem (CID 50939310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).