methyl 2-(1-adamantyl)propane-2-sulfonate

C14H24O3S — CID 175329048

IUPACmethyl 2-(1-adamantyl)propane-2-sulfonate
SMILESCOS(=O)(=O)C(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H24O3S/c1-13(2,18(15,16)17-3)14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,4-9H2,1-3H3
InChIKeySHBZWNXHRIXEKM-UHFFFAOYSA-N
MW272.41 g/mol
LogP2.96
Rot. Bonds3

About methyl 2-(1-adamantyl)propane-2-sulfonate

methyl 2-(1-adamantyl)propane-2-sulfonate (PubChem CID 175329048) has the molecular formula C14H24O3S and a molecular weight of 272.41 g/mol. Its IUPAC name is methyl 2-(1-adamantyl)propane-2-sulfonate.

Molecular Properties

Compound Namemethyl 2-(1-adamantyl)propane-2-sulfonate
PubChem CID175329048
Molecular FormulaC14H24O3S
Molecular Weight272.41 g/mol
Exact Mass272.14
IUPAC Namemethyl 2-(1-adamantyl)propane-2-sulfonate
SMILESCOS(=O)(=O)C(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H24O3S/c1-13(2,18(15,16)17-3)14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,4-9H2,1-3H3
InChIKeySHBZWNXHRIXEKM-UHFFFAOYSA-N
XLogP2.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-adamantyl)propan-2-yl formate
CID 21182559
2-(1-adamantyl)propan-2-yl methyl carbonate
CID 118343727
acetic acid;1-tert-butyladamantane
CID 66772325
2-(3-tricyclo[4.3.1.13,8]undecanyl)propan-2-amine
CID 3010150
1-(1-adamantyl)-1-(1-bicyclo[2.2.1]heptanyl)-2,2-dimethylpropan-1-ol
CID 15732228
methyl 2-(1-adamantyl)-2,2-dichloroacetate
CID 10401264
2-(1-adamantyl)-N-methylpropan-2-amine
CID 3010141
bis(1-adamantyl)phosphanyl trifluoromethanesulfonate
CID 178182191
[(2S)-2-(1-adamantyl)but-3-en-2-yl] methyl carbonate
CID 101032838
2-(1-adamantyl)butan-2-ylphosphane
CID 166806637
2-(1-adamantyl)-3-ethylpentan-2-ol
CID 18323328
1-methoxyadamantane
CID 584854

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-adamantyl)propane-2-sulfonate?
The IUPAC name of methyl 2-(1-adamantyl)propane-2-sulfonate (CID 175329048) is methyl 2-(1-adamantyl)propane-2-sulfonate.
What is the SMILES notation for methyl 2-(1-adamantyl)propane-2-sulfonate?
The canonical SMILES for methyl 2-(1-adamantyl)propane-2-sulfonate is COS(=O)(=O)C(C)(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl 2-(1-adamantyl)propane-2-sulfonate?
The InChIKey is SHBZWNXHRIXEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3S/c1-13(2,18(15,16)17-3)14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,4-9H2,1-3H3.
What are the key properties of methyl 2-(1-adamantyl)propane-2-sulfonate?
methyl 2-(1-adamantyl)propane-2-sulfonate has a molecular weight of 272.41 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-adamantyl)propane-2-sulfonate is sourced from PubChem (CID 175329048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).