(6S)-4-(benzenesulfonyl)-5-ethenyl-2-ethyl-6-(2-phenylmethoxyethyl)oxan-3-one

C24H28O5S — CID 11015479

IUPAC(6S)-4-(benzenesulfonyl)-5-ethenyl-2-ethyl-6-(2-phenylmethoxyethyl)oxan-3-one
SMILESC=CC1C(S(=O)(=O)c2ccccc2)C(=O)C(CC)O[C@H]1CCOCc1ccccc1
InChIInChI=1S/C24H28O5S/c1-3-20-22(15-16-28-17-18-11-7-5-8-12-18)29-21(4-2)23(25)24(20)30(26,27)19-13-9-6-10-14-19/h3,5-14,20-22,24H,1,4,15-17H2,2H3/t20?,21?,22-,24?/m0/s1
InChIKeyAKQCXPXVWLPSQQ-VXFBARJMSA-N
MW428.55 g/mol
LogP3.98
Rot. Bonds9

About (6S)-4-(benzenesulfonyl)-5-ethenyl-2-ethyl-6-(2-phenylmethoxyethyl)oxan-3-one

(6S)-4-(benzenesulfonyl)-5-ethenyl-2-ethyl-6-(2-phenylmethoxyethyl)oxan-3-one (PubChem CID 11015479) has the molecular formula C24H28O5S and a molecular weight of 428.55 g/mol. Its IUPAC name is (6S)-4-(benzenesulfonyl)-5-ethenyl-2-ethyl-6-(2-phenylmethoxyethyl)oxan-3-one.

Molecular Properties

Compound Name(6S)-4-(benzenesulfonyl)-5-ethenyl-2-ethyl-6-(2-phenylmethoxyethyl)oxan-3-one
PubChem CID11015479
Molecular FormulaC24H28O5S
Molecular Weight428.55 g/mol
Exact Mass428.17
IUPAC Name(6S)-4-(benzenesulfonyl)-5-ethenyl-2-ethyl-6-(2-phenylmethoxyethyl)oxan-3-one
SMILESC=CC1C(S(=O)(=O)c2ccccc2)C(=O)C(CC)O[C@H]1CCOCc1ccccc1
InChIInChI=1S/C24H28O5S/c1-3-20-22(15-16-28-17-18-11-7-5-8-12-18)29-21(4-2)23(25)24(20)30(26,27)19-13-9-6-10-14-19/h3,5-14,20-22,24H,1,4,15-17H2,2H3/t20?,21?,22-,24?/m0/s1
InChIKeyAKQCXPXVWLPSQQ-VXFBARJMSA-N
XLogP3.98
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-Fluorophenyl)-2-(4-methylsulfonylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one
CID 18385587
[2-(Benzenesulfonyl)-1,2-diphenylethyl] acetate
CID 13265384
3-(3,5-Difluorophenyl)-2-(4-methylsulfonylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one
CID 18385955
4-[[4-[(4-Fluorophenyl)methoxymethyl]phenyl]sulfonylmethyl]heptane-2,6-dione
CID 70924329
[2-(Benzenesulfonyl)-1,4-diphenylbutyl] acetate
CID 10431594
2-(benzenesulfinyl)-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one
CID 10507544
(E,2R)-5-(benzenesulfonyl)-3,3-dimethyl-2-phenylmethoxypent-4-enal
CID 10872050
2-(Benzenesulfonyl)-5-phenyloxolan-3-one
CID 11301102
benzyl (2S)-6-[(2S,3S,5S)-5-(benzenesulfonyl)-3-methyloxolan-2-yl]-2-methylhexanoate
CID 11362788
[(1R,2S)-2-(benzenesulfonyl)-1,2-diphenylethyl] acetate
CID 13265386
1-(4-Methylphenyl)sulfonyl-1-methylsulfanyl-3-phenylmethoxypropan-2-one
CID 13662200
4-(Benzenesulfonyl)-5-phenyloxolan-2-one
CID 13865192

Frequently Asked Questions

What is the IUPAC name of (6S)-4-(benzenesulfonyl)-5-ethenyl-2-ethyl-6-(2-phenylmethoxyethyl)oxan-3-one?
The IUPAC name of (6S)-4-(benzenesulfonyl)-5-ethenyl-2-ethyl-6-(2-phenylmethoxyethyl)oxan-3-one (CID 11015479) is (6S)-4-(benzenesulfonyl)-5-ethenyl-2-ethyl-6-(2-phenylmethoxyethyl)oxan-3-one.
What is the SMILES notation for (6S)-4-(benzenesulfonyl)-5-ethenyl-2-ethyl-6-(2-phenylmethoxyethyl)oxan-3-one?
The canonical SMILES for (6S)-4-(benzenesulfonyl)-5-ethenyl-2-ethyl-6-(2-phenylmethoxyethyl)oxan-3-one is C=CC1C(S(=O)(=O)c2ccccc2)C(=O)C(CC)O[C@H]1CCOCc1ccccc1.
What is the InChIKey of (6S)-4-(benzenesulfonyl)-5-ethenyl-2-ethyl-6-(2-phenylmethoxyethyl)oxan-3-one?
The InChIKey is AKQCXPXVWLPSQQ-VXFBARJMSA-N. The full InChI is InChI=1S/C24H28O5S/c1-3-20-22(15-16-28-17-18-11-7-5-8-12-18)29-21(4-2)23(25)24(20)30(26,27)19-13-9-6-10-14-19/h3,5-14,20-22,24H,1,4,15-17H2,2H3/t20?,21?,22-,24?/m0/s1.
What are the key properties of (6S)-4-(benzenesulfonyl)-5-ethenyl-2-ethyl-6-(2-phenylmethoxyethyl)oxan-3-one?
(6S)-4-(benzenesulfonyl)-5-ethenyl-2-ethyl-6-(2-phenylmethoxyethyl)oxan-3-one has a molecular weight of 428.55 g/mol, XLogP of 3.98, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(benzenesulfonyl)-5-ethenyl-2-ethyl-6-(2-phenylmethoxyethyl)oxan-3-one is sourced from PubChem (CID 11015479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).