(2-hydroxy-4-propan-2-ylcyclopentyl) methanesulfonate

C9H18O4S — CID 175620233

IUPAC(2-hydroxy-4-propan-2-ylcyclopentyl) methanesulfonate
SMILESCC(C)C1CC(O)C(OS(C)(=O)=O)C1
InChIInChI=1S/C9H18O4S/c1-6(2)7-4-8(10)9(5-7)13-14(3,11)12/h6-10H,4-5H2,1-3H3
InChIKeyJLRYNDCPULKLPF-UHFFFAOYSA-N
MW222.31 g/mol
LogP0.76
Rot. Bonds3

About (2-hydroxy-4-propan-2-ylcyclopentyl) methanesulfonate

(2-hydroxy-4-propan-2-ylcyclopentyl) methanesulfonate (PubChem CID 175620233) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is (2-hydroxy-4-propan-2-ylcyclopentyl) methanesulfonate.

Molecular Properties

Compound Name(2-hydroxy-4-propan-2-ylcyclopentyl) methanesulfonate
PubChem CID175620233
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name(2-hydroxy-4-propan-2-ylcyclopentyl) methanesulfonate
SMILESCC(C)C1CC(O)C(OS(C)(=O)=O)C1
InChIInChI=1S/C9H18O4S/c1-6(2)7-4-8(10)9(5-7)13-14(3,11)12/h6-10H,4-5H2,1-3H3
InChIKeyJLRYNDCPULKLPF-UHFFFAOYSA-N
XLogP0.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-hydroxy-4-propan-2-ylcyclopentyl) methanesulfonate?
The IUPAC name of (2-hydroxy-4-propan-2-ylcyclopentyl) methanesulfonate (CID 175620233) is (2-hydroxy-4-propan-2-ylcyclopentyl) methanesulfonate.
What is the SMILES notation for (2-hydroxy-4-propan-2-ylcyclopentyl) methanesulfonate?
The canonical SMILES for (2-hydroxy-4-propan-2-ylcyclopentyl) methanesulfonate is CC(C)C1CC(O)C(OS(C)(=O)=O)C1.
What is the InChIKey of (2-hydroxy-4-propan-2-ylcyclopentyl) methanesulfonate?
The InChIKey is JLRYNDCPULKLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-6(2)7-4-8(10)9(5-7)13-14(3,11)12/h6-10H,4-5H2,1-3H3.
What are the key properties of (2-hydroxy-4-propan-2-ylcyclopentyl) methanesulfonate?
(2-hydroxy-4-propan-2-ylcyclopentyl) methanesulfonate has a molecular weight of 222.31 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4-propan-2-ylcyclopentyl) methanesulfonate is sourced from PubChem (CID 175620233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).