2-acetyloxysulfonyl-3-methylbutanoic acid

C7H12O6S — CID 174373749

IUPAC2-acetyloxysulfonyl-3-methylbutanoic acid
SMILESCC(=O)OS(=O)(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C7H12O6S/c1-4(2)6(7(9)10)14(11,12)13-5(3)8/h4,6H,1-3H3,(H,9,10)
InChIKeyVXZHKTFKRKBCEC-UHFFFAOYSA-N
MW224.23 g/mol
LogP-0.01
Rot. Bonds4

About 2-acetyloxysulfonyl-3-methylbutanoic acid

2-acetyloxysulfonyl-3-methylbutanoic acid (PubChem CID 174373749) has the molecular formula C7H12O6S and a molecular weight of 224.23 g/mol. Its IUPAC name is 2-acetyloxysulfonyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-acetyloxysulfonyl-3-methylbutanoic acid
PubChem CID174373749
Molecular FormulaC7H12O6S
Molecular Weight224.23 g/mol
Exact Mass224.04
IUPAC Name2-acetyloxysulfonyl-3-methylbutanoic acid
SMILESCC(=O)OS(=O)(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C7H12O6S/c1-4(2)6(7(9)10)14(11,12)13-5(3)8/h4,6H,1-3H3,(H,9,10)
InChIKeyVXZHKTFKRKBCEC-UHFFFAOYSA-N
XLogP-0.01
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Sulfobutanoic acid
CID 21206169
4-Methanesulfonylbutanoic acid
CID 17866982
3-Methanesulfonyl-2-methylpropanoic acid
CID 22142344
2-(1,1-Dioxo-1lambda6-thietan-3-yl)acetic acid
CID 71669232
2-Methyl-3-sulfinopropanoic acid
CID 2828757
4-Methanesulfonyl-2,2-dimethylbutanoic acid
CID 62740238
3-(Fluorosulfonyl)-2-methylpropanoic acid
CID 167722623
Butansaure Sulfonsaure
CID 423755
2,3-Dicarboxypropylsulfonic acid
CID 21559778
CID 23205167
CID 23205167
3-Sulfinobutanoic acid
CID 11971087
3-Fluoropropylsulfonyl 3-methylbutanoate
CID 174660127

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxysulfonyl-3-methylbutanoic acid?
The IUPAC name of 2-acetyloxysulfonyl-3-methylbutanoic acid (CID 174373749) is 2-acetyloxysulfonyl-3-methylbutanoic acid.
What is the SMILES notation for 2-acetyloxysulfonyl-3-methylbutanoic acid?
The canonical SMILES for 2-acetyloxysulfonyl-3-methylbutanoic acid is CC(=O)OS(=O)(=O)C(C(=O)O)C(C)C.
What is the InChIKey of 2-acetyloxysulfonyl-3-methylbutanoic acid?
The InChIKey is VXZHKTFKRKBCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O6S/c1-4(2)6(7(9)10)14(11,12)13-5(3)8/h4,6H,1-3H3,(H,9,10).
What are the key properties of 2-acetyloxysulfonyl-3-methylbutanoic acid?
2-acetyloxysulfonyl-3-methylbutanoic acid has a molecular weight of 224.23 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxysulfonyl-3-methylbutanoic acid is sourced from PubChem (CID 174373749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).