2,2-dimethylpentan-3-yl ethanesulfonate

C9H20O3S — CID 89439643

IUPAC2,2-dimethylpentan-3-yl ethanesulfonate
SMILESCCC(OS(=O)(=O)CC)C(C)(C)C
InChIInChI=1S/C9H20O3S/c1-6-8(9(3,4)5)12-13(10,11)7-2/h8H,6-7H2,1-5H3
InChIKeyHIPBUVOSLBUFAN-UHFFFAOYSA-N
MW208.32 g/mol
LogP2.18
Rot. Bonds4

About 2,2-dimethylpentan-3-yl ethanesulfonate

2,2-dimethylpentan-3-yl ethanesulfonate (PubChem CID 89439643) has the molecular formula C9H20O3S and a molecular weight of 208.32 g/mol. Its IUPAC name is 2,2-dimethylpentan-3-yl ethanesulfonate.

Molecular Properties

Compound Name2,2-dimethylpentan-3-yl ethanesulfonate
PubChem CID89439643
Molecular FormulaC9H20O3S
Molecular Weight208.32 g/mol
Exact Mass208.11
IUPAC Name2,2-dimethylpentan-3-yl ethanesulfonate
SMILESCCC(OS(=O)(=O)CC)C(C)(C)C
InChIInChI=1S/C9H20O3S/c1-6-8(9(3,4)5)12-13(10,11)7-2/h8H,6-7H2,1-5H3
InChIKeyHIPBUVOSLBUFAN-UHFFFAOYSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.32
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2,2-dimethylpentan-3-yl ethanesulfonate?
The IUPAC name of 2,2-dimethylpentan-3-yl ethanesulfonate (CID 89439643) is 2,2-dimethylpentan-3-yl ethanesulfonate.
What is the SMILES notation for 2,2-dimethylpentan-3-yl ethanesulfonate?
The canonical SMILES for 2,2-dimethylpentan-3-yl ethanesulfonate is CCC(OS(=O)(=O)CC)C(C)(C)C.
What is the InChIKey of 2,2-dimethylpentan-3-yl ethanesulfonate?
The InChIKey is HIPBUVOSLBUFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3S/c1-6-8(9(3,4)5)12-13(10,11)7-2/h8H,6-7H2,1-5H3.
What are the key properties of 2,2-dimethylpentan-3-yl ethanesulfonate?
2,2-dimethylpentan-3-yl ethanesulfonate has a molecular weight of 208.32 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpentan-3-yl ethanesulfonate is sourced from PubChem (CID 89439643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).