(E,2R)-5-(benzenesulfonyl)-3,3-dimethyl-2-phenylmethoxypent-4-enal

C20H22O4S — CID 10872050

IUPAC(E,2R)-5-(benzenesulfonyl)-3,3-dimethyl-2-phenylmethoxypent-4-enal
SMILESCC(C)(/C=C/S(=O)(=O)c1ccccc1)[C@H](C=O)OCc1ccccc1
InChIInChI=1S/C20H22O4S/c1-20(2,13-14-25(22,23)18-11-7-4-8-12-18)19(15-21)24-16-17-9-5-3-6-10-17/h3-15,19H,16H2,1-2H3/b14-13+/t19-/m0/s1
InChIKeyZFSRXFGIJYUENU-KQDNUWKFSA-N
MW358.46 g/mol
LogP3.78
Rot. Bonds8

About (E,2R)-5-(benzenesulfonyl)-3,3-dimethyl-2-phenylmethoxypent-4-enal

(E,2R)-5-(benzenesulfonyl)-3,3-dimethyl-2-phenylmethoxypent-4-enal (PubChem CID 10872050) has the molecular formula C20H22O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is (E,2R)-5-(benzenesulfonyl)-3,3-dimethyl-2-phenylmethoxypent-4-enal.

Molecular Properties

Compound Name(E,2R)-5-(benzenesulfonyl)-3,3-dimethyl-2-phenylmethoxypent-4-enal
PubChem CID10872050
Molecular FormulaC20H22O4S
Molecular Weight358.46 g/mol
Exact Mass358.12
IUPAC Name(E,2R)-5-(benzenesulfonyl)-3,3-dimethyl-2-phenylmethoxypent-4-enal
SMILESCC(C)(/C=C/S(=O)(=O)c1ccccc1)[C@H](C=O)OCc1ccccc1
InChIInChI=1S/C20H22O4S/c1-20(2,13-14-25(22,23)18-11-7-4-8-12-18)19(15-21)24-16-17-9-5-3-6-10-17/h3-15,19H,16H2,1-2H3/b14-13+/t19-/m0/s1
InChIKeyZFSRXFGIJYUENU-KQDNUWKFSA-N
XLogP3.78
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
4-(Isopropylsulfonyl)benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1300413
(4-Methylsulfanylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 24325396
1-methyl-4-[(E)-3-phenylmethoxyprop-1-enyl]sulfonylbenzene
CID 101696273
1-Phenylmethoxy-3-phenylsulfanylpropan-2-one
CID 22905766
3-Oxo-4-phenylmethoxy-2-phenylsulfanylbutanal
CID 86145002
Benzyl 2-(benzenesulfonylmethyl)prop-2-enoate
CID 138971099
3-[4-Fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonyl-2,2-dimethylpropanal
CID 59109009
4-(3-fluorophenyl)-2,5-dimethyl-3-(4-methylsulfonylphenyl)-2H-furan-5-carbaldehyde
CID 174587914
[2-(Benzenesulfonyl)-1-phenylprop-2-enyl] acetate
CID 10829195
2-(Benzenesulfonyl)-5-phenyloxolan-3-one
CID 11301102
1-methyl-4-[(2R)-2-phenylmethoxypentyl]sulfonylbenzene
CID 11450404

Frequently Asked Questions

What is the IUPAC name of (E,2R)-5-(benzenesulfonyl)-3,3-dimethyl-2-phenylmethoxypent-4-enal?
The IUPAC name of (E,2R)-5-(benzenesulfonyl)-3,3-dimethyl-2-phenylmethoxypent-4-enal (CID 10872050) is (E,2R)-5-(benzenesulfonyl)-3,3-dimethyl-2-phenylmethoxypent-4-enal.
What is the SMILES notation for (E,2R)-5-(benzenesulfonyl)-3,3-dimethyl-2-phenylmethoxypent-4-enal?
The canonical SMILES for (E,2R)-5-(benzenesulfonyl)-3,3-dimethyl-2-phenylmethoxypent-4-enal is CC(C)(/C=C/S(=O)(=O)c1ccccc1)[C@H](C=O)OCc1ccccc1.
What is the InChIKey of (E,2R)-5-(benzenesulfonyl)-3,3-dimethyl-2-phenylmethoxypent-4-enal?
The InChIKey is ZFSRXFGIJYUENU-KQDNUWKFSA-N. The full InChI is InChI=1S/C20H22O4S/c1-20(2,13-14-25(22,23)18-11-7-4-8-12-18)19(15-21)24-16-17-9-5-3-6-10-17/h3-15,19H,16H2,1-2H3/b14-13+/t19-/m0/s1.
What are the key properties of (E,2R)-5-(benzenesulfonyl)-3,3-dimethyl-2-phenylmethoxypent-4-enal?
(E,2R)-5-(benzenesulfonyl)-3,3-dimethyl-2-phenylmethoxypent-4-enal has a molecular weight of 358.46 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-5-(benzenesulfonyl)-3,3-dimethyl-2-phenylmethoxypent-4-enal is sourced from PubChem (CID 10872050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).