3-methylbutan-2-yl pentane-1-sulfonate

C10H22O3S — CID 89438992

IUPAC3-methylbutan-2-yl pentane-1-sulfonate
SMILESCCCCCS(=O)(=O)OC(C)C(C)C
InChIInChI=1S/C10H22O3S/c1-5-6-7-8-14(11,12)13-10(4)9(2)3/h9-10H,5-8H2,1-4H3
InChIKeyQNDVDDVBLDPTLS-UHFFFAOYSA-N
MW222.35 g/mol
LogP2.57
Rot. Bonds7

About 3-methylbutan-2-yl pentane-1-sulfonate

3-methylbutan-2-yl pentane-1-sulfonate (PubChem CID 89438992) has the molecular formula C10H22O3S and a molecular weight of 222.35 g/mol. Its IUPAC name is 3-methylbutan-2-yl pentane-1-sulfonate.

Molecular Properties

Compound Name3-methylbutan-2-yl pentane-1-sulfonate
PubChem CID89438992
Molecular FormulaC10H22O3S
Molecular Weight222.35 g/mol
Exact Mass222.13
IUPAC Name3-methylbutan-2-yl pentane-1-sulfonate
SMILESCCCCCS(=O)(=O)OC(C)C(C)C
InChIInChI=1S/C10H22O3S/c1-5-6-7-8-14(11,12)13-10(4)9(2)3/h9-10H,5-8H2,1-4H3
InChIKeyQNDVDDVBLDPTLS-UHFFFAOYSA-N
XLogP2.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl pentane-1-sulfonate?
The IUPAC name of 3-methylbutan-2-yl pentane-1-sulfonate (CID 89438992) is 3-methylbutan-2-yl pentane-1-sulfonate.
What is the SMILES notation for 3-methylbutan-2-yl pentane-1-sulfonate?
The canonical SMILES for 3-methylbutan-2-yl pentane-1-sulfonate is CCCCCS(=O)(=O)OC(C)C(C)C.
What is the InChIKey of 3-methylbutan-2-yl pentane-1-sulfonate?
The InChIKey is QNDVDDVBLDPTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O3S/c1-5-6-7-8-14(11,12)13-10(4)9(2)3/h9-10H,5-8H2,1-4H3.
What are the key properties of 3-methylbutan-2-yl pentane-1-sulfonate?
3-methylbutan-2-yl pentane-1-sulfonate has a molecular weight of 222.35 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl pentane-1-sulfonate is sourced from PubChem (CID 89438992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).