2-methyl-3-oxo-3-(2-propan-2-ylcyclopentyl)oxypropane-1-sulfonate

C12H21O5S- — CID 140759317

IUPAC2-methyl-3-oxo-3-(2-propan-2-ylcyclopentyl)oxypropane-1-sulfonate
SMILESCC(CS(=O)(=O)[O-])C(=O)OC1CCCC1C(C)C
InChIInChI=1S/C12H22O5S/c1-8(2)10-5-4-6-11(10)17-12(13)9(3)7-18(14,15)16/h8-11H,4-7H2,1-3H3,(H,14,15,16)/p-1
InChIKeyUUZHCIIIHFRHSA-UHFFFAOYSA-M
MW277.36 g/mol
LogP1.54
Rot. Bonds5

About 2-methyl-3-oxo-3-(2-propan-2-ylcyclopentyl)oxypropane-1-sulfonate

2-methyl-3-oxo-3-(2-propan-2-ylcyclopentyl)oxypropane-1-sulfonate (PubChem CID 140759317) has the molecular formula C12H21O5S- and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-(2-propan-2-ylcyclopentyl)oxypropane-1-sulfonate.

Molecular Properties

Compound Name2-methyl-3-oxo-3-(2-propan-2-ylcyclopentyl)oxypropane-1-sulfonate
PubChem CID140759317
Molecular FormulaC12H21O5S-
Molecular Weight277.36 g/mol
Exact Mass277.11
IUPAC Name2-methyl-3-oxo-3-(2-propan-2-ylcyclopentyl)oxypropane-1-sulfonate
SMILESCC(CS(=O)(=O)[O-])C(=O)OC1CCCC1C(C)C
InChIInChI=1S/C12H22O5S/c1-8(2)10-5-4-6-11(10)17-12(13)9(3)7-18(14,15)16/h8-11H,4-7H2,1-3H3,(H,14,15,16)/p-1
InChIKeyUUZHCIIIHFRHSA-UHFFFAOYSA-M
XLogP1.54
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-(2-propan-2-ylcyclopentyl)oxypropane-1-sulfonate?
The IUPAC name of 2-methyl-3-oxo-3-(2-propan-2-ylcyclopentyl)oxypropane-1-sulfonate (CID 140759317) is 2-methyl-3-oxo-3-(2-propan-2-ylcyclopentyl)oxypropane-1-sulfonate.
What is the SMILES notation for 2-methyl-3-oxo-3-(2-propan-2-ylcyclopentyl)oxypropane-1-sulfonate?
The canonical SMILES for 2-methyl-3-oxo-3-(2-propan-2-ylcyclopentyl)oxypropane-1-sulfonate is CC(CS(=O)(=O)[O-])C(=O)OC1CCCC1C(C)C.
What is the InChIKey of 2-methyl-3-oxo-3-(2-propan-2-ylcyclopentyl)oxypropane-1-sulfonate?
The InChIKey is UUZHCIIIHFRHSA-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H22O5S/c1-8(2)10-5-4-6-11(10)17-12(13)9(3)7-18(14,15)16/h8-11H,4-7H2,1-3H3,(H,14,15,16)/p-1.
What are the key properties of 2-methyl-3-oxo-3-(2-propan-2-ylcyclopentyl)oxypropane-1-sulfonate?
2-methyl-3-oxo-3-(2-propan-2-ylcyclopentyl)oxypropane-1-sulfonate has a molecular weight of 277.36 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-(2-propan-2-ylcyclopentyl)oxypropane-1-sulfonate is sourced from PubChem (CID 140759317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).