2,2-dimethylpropyl butane-2-sulfonate

C9H20O3S — CID 23554014

IUPAC2,2-dimethylpropyl butane-2-sulfonate
SMILESCCC(C)S(=O)(=O)OCC(C)(C)C
InChIInChI=1S/C9H20O3S/c1-6-8(2)13(10,11)12-7-9(3,4)5/h8H,6-7H2,1-5H3
InChIKeyIJOSRTIVMDOLLN-UHFFFAOYSA-N
MW208.32 g/mol
LogP2.18
Rot. Bonds4

About 2,2-dimethylpropyl butane-2-sulfonate

2,2-dimethylpropyl butane-2-sulfonate (PubChem CID 23554014) has the molecular formula C9H20O3S and a molecular weight of 208.32 g/mol. Its IUPAC name is 2,2-dimethylpropyl butane-2-sulfonate.

Molecular Properties

Compound Name2,2-dimethylpropyl butane-2-sulfonate
PubChem CID23554014
Molecular FormulaC9H20O3S
Molecular Weight208.32 g/mol
Exact Mass208.11
IUPAC Name2,2-dimethylpropyl butane-2-sulfonate
SMILESCCC(C)S(=O)(=O)OCC(C)(C)C
InChIInChI=1S/C9H20O3S/c1-6-8(2)13(10,11)12-7-9(3,4)5/h8H,6-7H2,1-5H3
InChIKeyIJOSRTIVMDOLLN-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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Related Compounds

1-Propanesulfonic acid, propyl ester
CID 152100
1-Propanesulfonic acid, ethyl ester
CID 150333
Ethyl 2,2-dimethylpropane-1-sulfonate
CID 229585
3-Methoxy-2,2-dimethylpropane-1-sulfonyl chloride
CID 64999859
Ethyl hexane-1-sulfonate
CID 11287022
Butyl butane-1-sulfinate
CID 14747175
Butyl butane-1-sulfonate
CID 14747178
Isoamylsultone
CID 22597177
1-Butanesulfonic acid, ethyl ester
CID 142758
1-Pentanesulfonic acid, ethyl ester
CID 150334
Diethyl butane-1,4-disulfonate
CID 315318
Propyl butane-1-sulfinate
CID 85668220

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl butane-2-sulfonate?
The IUPAC name of 2,2-dimethylpropyl butane-2-sulfonate (CID 23554014) is 2,2-dimethylpropyl butane-2-sulfonate.
What is the SMILES notation for 2,2-dimethylpropyl butane-2-sulfonate?
The canonical SMILES for 2,2-dimethylpropyl butane-2-sulfonate is CCC(C)S(=O)(=O)OCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl butane-2-sulfonate?
The InChIKey is IJOSRTIVMDOLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3S/c1-6-8(2)13(10,11)12-7-9(3,4)5/h8H,6-7H2,1-5H3.
What are the key properties of 2,2-dimethylpropyl butane-2-sulfonate?
2,2-dimethylpropyl butane-2-sulfonate 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-dimethylpropyl butane-2-sulfonate is sourced from PubChem (CID 23554014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).