2-methylpropyl 3-hydroxy-4-methylsulfonyloxybutanoate

C9H18O6S — CID 15037034

IUPAC2-methylpropyl 3-hydroxy-4-methylsulfonyloxybutanoate
SMILESCC(C)COC(=O)CC(O)COS(C)(=O)=O
InChIInChI=1S/C9H18O6S/c1-7(2)5-14-9(11)4-8(10)6-15-16(3,12)13/h7-8,10H,4-6H2,1-3H3
InChIKeyKIBAPRVQFQQCSG-UHFFFAOYSA-N
MW254.30 g/mol
LogP-0.09
Rot. Bonds7

About 2-methylpropyl 3-hydroxy-4-methylsulfonyloxybutanoate

2-methylpropyl 3-hydroxy-4-methylsulfonyloxybutanoate (PubChem CID 15037034) has the molecular formula C9H18O6S and a molecular weight of 254.30 g/mol. Its IUPAC name is 2-methylpropyl 3-hydroxy-4-methylsulfonyloxybutanoate.

Molecular Properties

Compound Name2-methylpropyl 3-hydroxy-4-methylsulfonyloxybutanoate
PubChem CID15037034
Molecular FormulaC9H18O6S
Molecular Weight254.30 g/mol
Exact Mass254.08
IUPAC Name2-methylpropyl 3-hydroxy-4-methylsulfonyloxybutanoate
SMILESCC(C)COC(=O)CC(O)COS(C)(=O)=O
InChIInChI=1S/C9H18O6S/c1-7(2)5-14-9(11)4-8(10)6-15-16(3,12)13/h7-8,10H,4-6H2,1-3H3
InChIKeyKIBAPRVQFQQCSG-UHFFFAOYSA-N
XLogP-0.09
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-hydroxy-4-methylsulfonyloxybutanoate?
The IUPAC name of 2-methylpropyl 3-hydroxy-4-methylsulfonyloxybutanoate (CID 15037034) is 2-methylpropyl 3-hydroxy-4-methylsulfonyloxybutanoate.
What is the SMILES notation for 2-methylpropyl 3-hydroxy-4-methylsulfonyloxybutanoate?
The canonical SMILES for 2-methylpropyl 3-hydroxy-4-methylsulfonyloxybutanoate is CC(C)COC(=O)CC(O)COS(C)(=O)=O.
What is the InChIKey of 2-methylpropyl 3-hydroxy-4-methylsulfonyloxybutanoate?
The InChIKey is KIBAPRVQFQQCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O6S/c1-7(2)5-14-9(11)4-8(10)6-15-16(3,12)13/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 2-methylpropyl 3-hydroxy-4-methylsulfonyloxybutanoate?
2-methylpropyl 3-hydroxy-4-methylsulfonyloxybutanoate has a molecular weight of 254.30 g/mol, XLogP of -0.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-hydroxy-4-methylsulfonyloxybutanoate is sourced from PubChem (CID 15037034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).