2-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]sulfanylethanesulfonic acid

C13H26O5S2Si — CID 10150141

IUPAC2-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]sulfanylethanesulfonic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC(=O)C[C@@H]1SCCS(=O)(=O)O
InChIInChI=1S/C13H26O5S2Si/c1-13(2,3)21(4,5)18-11-8-10(14)9-12(11)19-6-7-20(15,16)17/h11-12H,6-9H2,1-5H3,(H,15,16,17)/t11-,12-/m0/s1
InChIKeyQNYLCVBKCOBSRX-RYUDHWBXSA-N
MW354.57 g/mol
LogP2.73
Rot. Bonds6

About 2-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]sulfanylethanesulfonic acid

2-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]sulfanylethanesulfonic acid (PubChem CID 10150141) has the molecular formula C13H26O5S2Si and a molecular weight of 354.57 g/mol. Its IUPAC name is 2-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]sulfanylethanesulfonic acid.

Molecular Properties

Compound Name2-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]sulfanylethanesulfonic acid
PubChem CID10150141
Molecular FormulaC13H26O5S2Si
Molecular Weight354.57 g/mol
Exact Mass354.10
IUPAC Name2-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]sulfanylethanesulfonic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC(=O)C[C@@H]1SCCS(=O)(=O)O
InChIInChI=1S/C13H26O5S2Si/c1-13(2,3)21(4,5)18-11-8-10(14)9-12(11)19-6-7-20(15,16)17/h11-12H,6-9H2,1-5H3,(H,15,16,17)/t11-,12-/m0/s1
InChIKeyQNYLCVBKCOBSRX-RYUDHWBXSA-N
XLogP2.73
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.57
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]sulfanylethanesulfonic acid?
The IUPAC name of 2-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]sulfanylethanesulfonic acid (CID 10150141) is 2-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]sulfanylethanesulfonic acid.
What is the SMILES notation for 2-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]sulfanylethanesulfonic acid?
The canonical SMILES for 2-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]sulfanylethanesulfonic acid is CC(C)(C)[Si](C)(C)O[C@H]1CC(=O)C[C@@H]1SCCS(=O)(=O)O.
What is the InChIKey of 2-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]sulfanylethanesulfonic acid?
The InChIKey is QNYLCVBKCOBSRX-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H26O5S2Si/c1-13(2,3)21(4,5)18-11-8-10(14)9-12(11)19-6-7-20(15,16)17/h11-12H,6-9H2,1-5H3,(H,15,16,17)/t11-,12-/m0/s1.
What are the key properties of 2-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]sulfanylethanesulfonic acid?
2-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]sulfanylethanesulfonic acid has a molecular weight of 354.57 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]sulfanylethanesulfonic acid is sourced from PubChem (CID 10150141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).