6-hydroxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate

C25H30O7S — CID 11583709

IUPAC6-hydroxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
SMILESCC(=O)OC/C(=C(\C(=O)OCCCCCCO)c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C25H30O7S/c1-19(27)32-18-23(20-12-14-22(15-13-20)33(2,29)30)24(21-10-6-5-7-11-21)25(28)31-17-9-4-3-8-16-26/h5-7,10-15,26H,3-4,8-9,16-18H2,1-2H3/b24-23+
InChIKeyPBZLJIRGYXYIGO-WCWDXBQESA-N
MW474.58 g/mol
LogP3.66
Rot. Bonds12

About 6-hydroxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate

6-hydroxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate (PubChem CID 11583709) has the molecular formula C25H30O7S and a molecular weight of 474.58 g/mol. Its IUPAC name is 6-hydroxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate.

Molecular Properties

Compound Name6-hydroxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
PubChem CID11583709
Molecular FormulaC25H30O7S
Molecular Weight474.58 g/mol
Exact Mass474.17
IUPAC Name6-hydroxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
SMILESCC(=O)OC/C(=C(\C(=O)OCCCCCCO)c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C25H30O7S/c1-19(27)32-18-23(20-12-14-22(15-13-20)33(2,29)30)24(21-10-6-5-7-11-21)25(28)31-17-9-4-3-8-16-26/h5-7,10-15,26H,3-4,8-9,16-18H2,1-2H3/b24-23+
InChIKeyPBZLJIRGYXYIGO-WCWDXBQESA-N
XLogP3.66
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

Rofecoxib
CID 5090
5,5-dimethyl-3-(3-fluorophenyl)-4-(4-methylsulfonyl)phenyl-2(5H)-furanone
CID 9906892
MF-tricyclic
CID 127923
5-Hydroxyrofecoxib
CID 9973893
4-Mesylphenylacetic acid
CID 572345
Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
4-(4-(Methylsulfonyl)phenyl)-3-(P-tolyl)furan-2(5H)-one
CID 6426686
3-(3-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5H-furan-2-one
CID 9923656
3-Benzyl-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 10108931
3-Benzoyl-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 10156006
2(5H)-Furanone, 3-(4-fluorophenyl)-4-[4-(methylsulfonyl)phenyl]-
CID 10830394
3-(4-Fluoro-phenyl)-5-hydroxy-4-(4-methanesulfonyl-phenyl)-5-methyl-5H-furan-2-one
CID 21472741

Frequently Asked Questions

What is the IUPAC name of 6-hydroxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate?
The IUPAC name of 6-hydroxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate (CID 11583709) is 6-hydroxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate.
What is the SMILES notation for 6-hydroxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate?
The canonical SMILES for 6-hydroxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate is CC(=O)OC/C(=C(\C(=O)OCCCCCCO)c1ccccc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 6-hydroxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate?
The InChIKey is PBZLJIRGYXYIGO-WCWDXBQESA-N. The full InChI is InChI=1S/C25H30O7S/c1-19(27)32-18-23(20-12-14-22(15-13-20)33(2,29)30)24(21-10-6-5-7-11-21)25(28)31-17-9-4-3-8-16-26/h5-7,10-15,26H,3-4,8-9,16-18H2,1-2H3/b24-23+.
What are the key properties of 6-hydroxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate?
6-hydroxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate has a molecular weight of 474.58 g/mol, XLogP of 3.66, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate is sourced from PubChem (CID 11583709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).