methyl 3-(benzenesulfonyl)-2-ethenyloxane-3-carboxylate

C15H18O5S — CID 15437502

IUPACmethyl 3-(benzenesulfonyl)-2-ethenyloxane-3-carboxylate
SMILESC=CC1OCCCC1(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H18O5S/c1-3-13-15(14(16)19-2,10-7-11-20-13)21(17,18)12-8-5-4-6-9-12/h3-6,8-9,13H,1,7,10-11H2,2H3
InChIKeyHMRUGUNBJBSHRH-UHFFFAOYSA-N
MW310.37 g/mol
LogP1.74
Rot. Bonds4

About methyl 3-(benzenesulfonyl)-2-ethenyloxane-3-carboxylate

methyl 3-(benzenesulfonyl)-2-ethenyloxane-3-carboxylate (PubChem CID 15437502) has the molecular formula C15H18O5S and a molecular weight of 310.37 g/mol. Its IUPAC name is methyl 3-(benzenesulfonyl)-2-ethenyloxane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(benzenesulfonyl)-2-ethenyloxane-3-carboxylate
PubChem CID15437502
Molecular FormulaC15H18O5S
Molecular Weight310.37 g/mol
Exact Mass310.09
IUPAC Namemethyl 3-(benzenesulfonyl)-2-ethenyloxane-3-carboxylate
SMILESC=CC1OCCCC1(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H18O5S/c1-3-13-15(14(16)19-2,10-7-11-20-13)21(17,18)12-8-5-4-6-9-12/h3-6,8-9,13H,1,7,10-11H2,2H3
InChIKeyHMRUGUNBJBSHRH-UHFFFAOYSA-N
XLogP1.74
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(benzenesulfonyl)-6-[(E)-prop-1-enyl]oxan-2-one
CID 14291363
(6R)-4-(benzenesulfonyl)-6-[(Z)-hept-1-enyl]oxan-2-one
CID 134872523
ethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(2R,6S)-6-methyloxan-2-yl]oxypentanoate
CID 134970832
ethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxypentanoate
CID 134999995
Ethyl (z)-3-acetoxy-3-tosylpent-4-enoate
CID 146020935
6-(Benzenesulfonylmethyl)-4,4-dimethyloxan-2-one
CID 176436259
5-Methylidene-4-(4-methylphenyl)sulfonyloxan-2-one
CID 10858409
methyl 2-[(2S,4S,6R)-6-(benzenesulfonyl)-4-methoxyoxan-2-yl]acetate
CID 15939229
Ethyl 2-[5-(benzenesulfonylmethyl)oxan-2-yl]prop-2-enoate
CID 139744885
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-1,3-dioxan-4-yl]acetate
CID 141749538
dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate
CID 10002207
Trimethyl 6-(benzenesulfonyl)octa-1,6,7-triene-1,3,3-tricarboxylate
CID 10387506

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzenesulfonyl)-2-ethenyloxane-3-carboxylate?
The IUPAC name of methyl 3-(benzenesulfonyl)-2-ethenyloxane-3-carboxylate (CID 15437502) is methyl 3-(benzenesulfonyl)-2-ethenyloxane-3-carboxylate.
What is the SMILES notation for methyl 3-(benzenesulfonyl)-2-ethenyloxane-3-carboxylate?
The canonical SMILES for methyl 3-(benzenesulfonyl)-2-ethenyloxane-3-carboxylate is C=CC1OCCCC1(C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 3-(benzenesulfonyl)-2-ethenyloxane-3-carboxylate?
The InChIKey is HMRUGUNBJBSHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5S/c1-3-13-15(14(16)19-2,10-7-11-20-13)21(17,18)12-8-5-4-6-9-12/h3-6,8-9,13H,1,7,10-11H2,2H3.
What are the key properties of methyl 3-(benzenesulfonyl)-2-ethenyloxane-3-carboxylate?
methyl 3-(benzenesulfonyl)-2-ethenyloxane-3-carboxylate has a molecular weight of 310.37 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzenesulfonyl)-2-ethenyloxane-3-carboxylate is sourced from PubChem (CID 15437502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).