2-[(1R,3S)-3-hydroxy-1,2,2-trimethylcyclopentyl]ethanesulfonic acid

C10H20O4S — CID 129222063

IUPAC2-[(1R,3S)-3-hydroxy-1,2,2-trimethylcyclopentyl]ethanesulfonic acid
SMILESCC1(C)[C@@H](O)CC[C@]1(C)CCS(=O)(=O)O
InChIInChI=1S/C10H20O4S/c1-9(2)8(11)4-5-10(9,3)6-7-15(12,13)14/h8,11H,4-7H2,1-3H3,(H,12,13,14)/t8-,10+/m0/s1
InChIKeyBUQQBWFZNUFSEG-WCBMZHEXSA-N
MW236.33 g/mol
LogP1.45
Rot. Bonds3

About 2-[(1R,3S)-3-hydroxy-1,2,2-trimethylcyclopentyl]ethanesulfonic acid

2-[(1R,3S)-3-hydroxy-1,2,2-trimethylcyclopentyl]ethanesulfonic acid (PubChem CID 129222063) has the molecular formula C10H20O4S and a molecular weight of 236.33 g/mol. Its IUPAC name is 2-[(1R,3S)-3-hydroxy-1,2,2-trimethylcyclopentyl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(1R,3S)-3-hydroxy-1,2,2-trimethylcyclopentyl]ethanesulfonic acid
PubChem CID129222063
Molecular FormulaC10H20O4S
Molecular Weight236.33 g/mol
Exact Mass236.11
IUPAC Name2-[(1R,3S)-3-hydroxy-1,2,2-trimethylcyclopentyl]ethanesulfonic acid
SMILESCC1(C)[C@@H](O)CC[C@]1(C)CCS(=O)(=O)O
InChIInChI=1S/C10H20O4S/c1-9(2)8(11)4-5-10(9,3)6-7-15(12,13)14/h8,11H,4-7H2,1-3H3,(H,12,13,14)/t8-,10+/m0/s1
InChIKeyBUQQBWFZNUFSEG-WCBMZHEXSA-N
XLogP1.45
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(1R,3S)-3-hydroxy-1,2,2-trimethylcyclopentyl]ethanesulfonic acid?
The IUPAC name of 2-[(1R,3S)-3-hydroxy-1,2,2-trimethylcyclopentyl]ethanesulfonic acid (CID 129222063) is 2-[(1R,3S)-3-hydroxy-1,2,2-trimethylcyclopentyl]ethanesulfonic acid.
What is the SMILES notation for 2-[(1R,3S)-3-hydroxy-1,2,2-trimethylcyclopentyl]ethanesulfonic acid?
The canonical SMILES for 2-[(1R,3S)-3-hydroxy-1,2,2-trimethylcyclopentyl]ethanesulfonic acid is CC1(C)[C@@H](O)CC[C@]1(C)CCS(=O)(=O)O.
What is the InChIKey of 2-[(1R,3S)-3-hydroxy-1,2,2-trimethylcyclopentyl]ethanesulfonic acid?
The InChIKey is BUQQBWFZNUFSEG-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H20O4S/c1-9(2)8(11)4-5-10(9,3)6-7-15(12,13)14/h8,11H,4-7H2,1-3H3,(H,12,13,14)/t8-,10+/m0/s1.
What are the key properties of 2-[(1R,3S)-3-hydroxy-1,2,2-trimethylcyclopentyl]ethanesulfonic acid?
2-[(1R,3S)-3-hydroxy-1,2,2-trimethylcyclopentyl]ethanesulfonic acid has a molecular weight of 236.33 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-3-hydroxy-1,2,2-trimethylcyclopentyl]ethanesulfonic acid is sourced from PubChem (CID 129222063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).