2-cycloheptyl-2-hydroxyethanesulfonic acid

C9H18O4S — CID 115033560

IUPAC2-cycloheptyl-2-hydroxyethanesulfonic acid
SMILESO=S(=O)(O)CC(O)C1CCCCCC1
InChIInChI=1S/C9H18O4S/c10-9(7-14(11,12)13)8-5-3-1-2-4-6-8/h8-10H,1-7H2,(H,11,12,13)
InChIKeyDWWJJSPBOFLJBM-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.21
Rot. Bonds3

About 2-cycloheptyl-2-hydroxyethanesulfonic acid

2-cycloheptyl-2-hydroxyethanesulfonic acid (PubChem CID 115033560) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-cycloheptyl-2-hydroxyethanesulfonic acid.

Molecular Properties

Compound Name2-cycloheptyl-2-hydroxyethanesulfonic acid
PubChem CID115033560
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name2-cycloheptyl-2-hydroxyethanesulfonic acid
SMILESO=S(=O)(O)CC(O)C1CCCCCC1
InChIInChI=1S/C9H18O4S/c10-9(7-14(11,12)13)8-5-3-1-2-4-6-8/h8-10H,1-7H2,(H,11,12,13)
InChIKeyDWWJJSPBOFLJBM-UHFFFAOYSA-N
XLogP1.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.21
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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Related Compounds

2-cycloheptyl-2-hydroxyethanesulfonyl fluoride
CID 115034579
1-cyclopentyl-2-methylsulfonylethanol
CID 115601024
2-cyclopentyl-2-hydroxyethanesulfonamide
CID 115019545
2-hydroxy-2-(1-methylpiperidin-4-yl)ethanesulfonic acid
CID 115034054
(3S)-3-amino-3-cyclohexyl-2-fluoropropane-1-sulfonic acid
CID 11579592
(1R)-1-cyclohexylethane-1,2-diol
CID 11789331
cyclohexyl(hydroxy)methanesulfonic acid
CID 24965327
2-(4-chlorophenyl)sulfonyl-1-cyclohexylethanol
CID 106584920
(2S)-2-cyclopentyl-2-hydroxy-N-methoxy-N-methylethanesulfonamide
CID 167629578
bis(N-cyclohexylcyclohexanamine);(2R)-2-hydroxy-3-sulfopropanoic acid
CID 155290144
alpha-Hydroxy-cyclohexanemethanesulfonic acid sodium salt
CID 71748844
2-cyclopropyl-2-hydroxyethanesulfonamide
CID 115013055

Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-2-hydroxyethanesulfonic acid?
The IUPAC name of 2-cycloheptyl-2-hydroxyethanesulfonic acid (CID 115033560) is 2-cycloheptyl-2-hydroxyethanesulfonic acid.
What is the SMILES notation for 2-cycloheptyl-2-hydroxyethanesulfonic acid?
The canonical SMILES for 2-cycloheptyl-2-hydroxyethanesulfonic acid is O=S(=O)(O)CC(O)C1CCCCCC1.
What is the InChIKey of 2-cycloheptyl-2-hydroxyethanesulfonic acid?
The InChIKey is DWWJJSPBOFLJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c10-9(7-14(11,12)13)8-5-3-1-2-4-6-8/h8-10H,1-7H2,(H,11,12,13).
What are the key properties of 2-cycloheptyl-2-hydroxyethanesulfonic acid?
2-cycloheptyl-2-hydroxyethanesulfonic acid has a molecular weight of 222.31 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-2-hydroxyethanesulfonic acid is sourced from PubChem (CID 115033560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).