methyl (3R)-2-(benzenesulfonyl)-3-methylpent-4-enoate

C13H16O4S — CID 11219383

IUPACmethyl (3R)-2-(benzenesulfonyl)-3-methylpent-4-enoate
SMILESC=C[C@@H](C)C(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16O4S/c1-4-10(2)12(13(14)17-3)18(15,16)11-8-6-5-7-9-11/h4-10,12H,1H2,2-3H3/t10-,12?/m1/s1
InChIKeyNYFMMZXQRRPREV-RWANSRKNSA-N
MW268.33 g/mol
LogP1.82
Rot. Bonds5

About methyl (3R)-2-(benzenesulfonyl)-3-methylpent-4-enoate

methyl (3R)-2-(benzenesulfonyl)-3-methylpent-4-enoate (PubChem CID 11219383) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is methyl (3R)-2-(benzenesulfonyl)-3-methylpent-4-enoate.

Molecular Properties

Compound Namemethyl (3R)-2-(benzenesulfonyl)-3-methylpent-4-enoate
PubChem CID11219383
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Namemethyl (3R)-2-(benzenesulfonyl)-3-methylpent-4-enoate
SMILESC=C[C@@H](C)C(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16O4S/c1-4-10(2)12(13(14)17-3)18(15,16)11-8-6-5-7-9-11/h4-10,12H,1H2,2-3H3/t10-,12?/m1/s1
InChIKeyNYFMMZXQRRPREV-RWANSRKNSA-N
XLogP1.82
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl 2-(phenylsulfinyl)acetate
CID 84191
(Phenylsulfonyl)acetic acid
CID 59543
Methyl phenylsulfonyl acetate
CID 555619
3-(Benzenesulfonyl)propanoic acid
CID 555252
1-(Phenylsulfonyl)pinacolone
CID 4592745
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
Methyl (4-methylbenzene-1-sulfonyl)acetate
CID 39660
Sulfone, 2-acetoxypropyl phenyl
CID 538760
3-Methyl-2-(phenylsulfanyl)butanoic acid
CID 15555177
Ethyl 3,3-bis(benzenesulfonyl)propanoate
CID 279787
3-(4-Methylphenyl)sulfonyloxolan-2-one
CID 2947420

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-(benzenesulfonyl)-3-methylpent-4-enoate?
The IUPAC name of methyl (3R)-2-(benzenesulfonyl)-3-methylpent-4-enoate (CID 11219383) is methyl (3R)-2-(benzenesulfonyl)-3-methylpent-4-enoate.
What is the SMILES notation for methyl (3R)-2-(benzenesulfonyl)-3-methylpent-4-enoate?
The canonical SMILES for methyl (3R)-2-(benzenesulfonyl)-3-methylpent-4-enoate is C=C[C@@H](C)C(C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (3R)-2-(benzenesulfonyl)-3-methylpent-4-enoate?
The InChIKey is NYFMMZXQRRPREV-RWANSRKNSA-N. The full InChI is InChI=1S/C13H16O4S/c1-4-10(2)12(13(14)17-3)18(15,16)11-8-6-5-7-9-11/h4-10,12H,1H2,2-3H3/t10-,12?/m1/s1.
What are the key properties of methyl (3R)-2-(benzenesulfonyl)-3-methylpent-4-enoate?
methyl (3R)-2-(benzenesulfonyl)-3-methylpent-4-enoate has a molecular weight of 268.33 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-(benzenesulfonyl)-3-methylpent-4-enoate is sourced from PubChem (CID 11219383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).