(5R)-5-methoxy-5-[(1R,2R)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]pentanoic acid

C17H24O6S — CID 175838475

IUPAC(5R)-5-methoxy-5-[(1R,2R)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]pentanoic acid
SMILESCO[C@H](CCCC(=O)O)[C@@H]1C[C@H]1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H24O6S/c1-12-6-8-14(9-7-12)24(20,21)23-11-13-10-15(13)16(22-2)4-3-5-17(18)19/h6-9,13,15-16H,3-5,10-11H2,1-2H3,(H,18,19)/t13-,15+,16+/m0/s1
InChIKeyLJVABKZMYVQUQS-NUEKZKHPSA-N
MW356.44 g/mol
LogP2.61
Rot. Bonds10

About (5R)-5-methoxy-5-[(1R,2R)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]pentanoic acid

(5R)-5-methoxy-5-[(1R,2R)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]pentanoic acid (PubChem CID 175838475) has the molecular formula C17H24O6S and a molecular weight of 356.44 g/mol. Its IUPAC name is (5R)-5-methoxy-5-[(1R,2R)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]pentanoic acid.

Molecular Properties

Compound Name(5R)-5-methoxy-5-[(1R,2R)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]pentanoic acid
PubChem CID175838475
Molecular FormulaC17H24O6S
Molecular Weight356.44 g/mol
Exact Mass356.13
IUPAC Name(5R)-5-methoxy-5-[(1R,2R)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]pentanoic acid
SMILESCO[C@H](CCCC(=O)O)[C@@H]1C[C@H]1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H24O6S/c1-12-6-8-14(9-7-12)24(20,21)23-11-13-10-15(13)16(22-2)4-3-5-17(18)19/h6-9,13,15-16H,3-5,10-11H2,1-2H3,(H,18,19)/t13-,15+,16+/m0/s1
InChIKeyLJVABKZMYVQUQS-NUEKZKHPSA-N
XLogP2.61
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R)-5-methoxy-5-[(1R,2R)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]pentanoic acid with MolForge

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Related Compounds

(Z)-7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid
CID 88704163
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 169122956
3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid
CID 164864429
(3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 89159066
(2-cyanocyclopropyl)methyl 4-methylbenzenesulfonate
CID 118878270
7-[(1S,2S,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54491700
[(1R,2S,4R,6R)-6-hydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate
CID 7212759
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
[(3aS,4R,8S,8aS)-4-[(4-methylphenyl)sulfonyloxymethyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepin-8-yl]methyl 4-methylbenzenesulfonate
CID 100876370

Frequently Asked Questions

What is the IUPAC name of (5R)-5-methoxy-5-[(1R,2R)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]pentanoic acid?
The IUPAC name of (5R)-5-methoxy-5-[(1R,2R)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]pentanoic acid (CID 175838475) is (5R)-5-methoxy-5-[(1R,2R)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]pentanoic acid.
What is the SMILES notation for (5R)-5-methoxy-5-[(1R,2R)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]pentanoic acid?
The canonical SMILES for (5R)-5-methoxy-5-[(1R,2R)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]pentanoic acid is CO[C@H](CCCC(=O)O)[C@@H]1C[C@H]1COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (5R)-5-methoxy-5-[(1R,2R)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]pentanoic acid?
The InChIKey is LJVABKZMYVQUQS-NUEKZKHPSA-N. The full InChI is InChI=1S/C17H24O6S/c1-12-6-8-14(9-7-12)24(20,21)23-11-13-10-15(13)16(22-2)4-3-5-17(18)19/h6-9,13,15-16H,3-5,10-11H2,1-2H3,(H,18,19)/t13-,15+,16+/m0/s1.
What are the key properties of (5R)-5-methoxy-5-[(1R,2R)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]pentanoic acid?
(5R)-5-methoxy-5-[(1R,2R)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]pentanoic acid has a molecular weight of 356.44 g/mol, XLogP of 2.61, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methoxy-5-[(1R,2R)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]pentanoic acid is sourced from PubChem (CID 175838475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).