(5R,7S)-3-(methylsulfonyloxymethyl)adamantane-1-carboxylic acid

C13H20O5S — CID 170309771

IUPAC(5R,7S)-3-(methylsulfonyloxymethyl)adamantane-1-carboxylic acid
SMILESCS(=O)(=O)OCC12C[C@H]3C[C@@H](C1)CC(C(=O)O)(C3)C2
InChIInChI=1S/C13H20O5S/c1-19(16,17)18-8-12-3-9-2-10(4-12)6-13(5-9,7-12)11(14)15/h9-10H,2-8H2,1H3,(H,14,15)/t9-,10+,12?,13?
InChIKeyYJEZSNDEMKGSEA-ASZHBFLOSA-N
MW288.37 g/mol
LogP1.63
Rot. Bonds4

About (5R,7S)-3-(methylsulfonyloxymethyl)adamantane-1-carboxylic acid

(5R,7S)-3-(methylsulfonyloxymethyl)adamantane-1-carboxylic acid (PubChem CID 170309771) has the molecular formula C13H20O5S and a molecular weight of 288.37 g/mol. Its IUPAC name is (5R,7S)-3-(methylsulfonyloxymethyl)adamantane-1-carboxylic acid.

Molecular Properties

Compound Name(5R,7S)-3-(methylsulfonyloxymethyl)adamantane-1-carboxylic acid
PubChem CID170309771
Molecular FormulaC13H20O5S
Molecular Weight288.37 g/mol
Exact Mass288.10
IUPAC Name(5R,7S)-3-(methylsulfonyloxymethyl)adamantane-1-carboxylic acid
SMILESCS(=O)(=O)OCC12C[C@H]3C[C@@H](C1)CC(C(=O)O)(C3)C2
InChIInChI=1S/C13H20O5S/c1-19(16,17)18-8-12-3-9-2-10(4-12)6-13(5-9,7-12)11(14)15/h9-10H,2-8H2,1H3,(H,14,15)/t9-,10+,12?,13?
InChIKeyYJEZSNDEMKGSEA-ASZHBFLOSA-N
XLogP1.63
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.63
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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Related Compounds

(5R,7R)-3-(bromomethyl)adamantane-1-carboxylic acid
CID 6927330
3,5-dimethyladamantane-1-carboxylic acid;3-ethyladamantane-1-carboxylic acid
CID 159939925
(5R,7R)-3-acetyladamantane-1-carboxylic acid
CID 98051477
(5S,7R)-3-methoxyadamantane-1-carboxylic acid
CID 94844048
2-[3-(2-cyano-2-methylsulfonylacetyl)-1-adamantyl]acetic acid
CID 166863085
(5R,7R)-3-chloroadamantane-1-carboxylic acid
CID 6361268
3-ethyladamantane-1-carbonyl chloride
CID 15048836
3-(2,2-dimethylbutanoyl)adamantane-1-carboxylic acid
CID 58363830
acetic acid;adamantane-1-carboxylic acid
CID 67530595
adamantane-1-carboxylic acid;cobalt
CID 174948331
adamantane-1-carboxylic acid;hydrobromide
CID 175234233
2-(3-ethyl-1-adamantyl)but-2-enoic acid
CID 91007804

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-3-(methylsulfonyloxymethyl)adamantane-1-carboxylic acid?
The IUPAC name of (5R,7S)-3-(methylsulfonyloxymethyl)adamantane-1-carboxylic acid (CID 170309771) is (5R,7S)-3-(methylsulfonyloxymethyl)adamantane-1-carboxylic acid.
What is the SMILES notation for (5R,7S)-3-(methylsulfonyloxymethyl)adamantane-1-carboxylic acid?
The canonical SMILES for (5R,7S)-3-(methylsulfonyloxymethyl)adamantane-1-carboxylic acid is CS(=O)(=O)OCC12C[C@H]3C[C@@H](C1)CC(C(=O)O)(C3)C2.
What is the InChIKey of (5R,7S)-3-(methylsulfonyloxymethyl)adamantane-1-carboxylic acid?
The InChIKey is YJEZSNDEMKGSEA-ASZHBFLOSA-N. The full InChI is InChI=1S/C13H20O5S/c1-19(16,17)18-8-12-3-9-2-10(4-12)6-13(5-9,7-12)11(14)15/h9-10H,2-8H2,1H3,(H,14,15)/t9-,10+,12?,13?.
What are the key properties of (5R,7S)-3-(methylsulfonyloxymethyl)adamantane-1-carboxylic acid?
(5R,7S)-3-(methylsulfonyloxymethyl)adamantane-1-carboxylic acid has a molecular weight of 288.37 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-3-(methylsulfonyloxymethyl)adamantane-1-carboxylic acid is sourced from PubChem (CID 170309771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).