ethyl (E)-8-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]oct-7-enoate

C25H30O6S — CID 10718710

IUPACethyl (E)-8-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]oct-7-enoate
SMILESCCOC(=O)C(CCCC/C=C/S(=O)(=O)c1ccccc1)c1ccccc1C1OCCO1
InChIInChI=1S/C25H30O6S/c1-2-29-24(26)22(21-14-9-10-16-23(21)25-30-17-18-31-25)15-8-3-4-11-19-32(27,28)20-12-6-5-7-13-20/h5-7,9-14,16,19,22,25H,2-4,8,15,17-18H2,1H3/b19-11+
InChIKeyPDLRVMGXOUMWDP-YBFXNURJSA-N
MW458.58 g/mol
LogP4.93
Rot. Bonds11

About ethyl (E)-8-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]oct-7-enoate

ethyl (E)-8-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]oct-7-enoate (PubChem CID 10718710) has the molecular formula C25H30O6S and a molecular weight of 458.58 g/mol. Its IUPAC name is ethyl (E)-8-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]oct-7-enoate.

Molecular Properties

Compound Nameethyl (E)-8-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]oct-7-enoate
PubChem CID10718710
Molecular FormulaC25H30O6S
Molecular Weight458.58 g/mol
Exact Mass458.18
IUPAC Nameethyl (E)-8-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]oct-7-enoate
SMILESCCOC(=O)C(CCCC/C=C/S(=O)(=O)c1ccccc1)c1ccccc1C1OCCO1
InChIInChI=1S/C25H30O6S/c1-2-29-24(26)22(21-14-9-10-16-23(21)25-30-17-18-31-25)15-8-3-4-11-19-32(27,28)20-12-6-5-7-13-20/h5-7,9-14,16,19,22,25H,2-4,8,15,17-18H2,1H3/b19-11+
InChIKeyPDLRVMGXOUMWDP-YBFXNURJSA-N
XLogP4.93
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-Fluoro-2,6-di(propan-2-yl)phenyl]-3-[2-fluoro-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonylpropan-2-one
CID 161189752
benzyl (2S)-6-[(2S,3S,5S)-5-(benzenesulfonyl)-3-methyloxolan-2-yl]-2-methylhexanoate
CID 11362788
2-[2-(Phenylsulfonylmethyl)phenyl]-1,3-dioxolane
CID 44630458
Methyl 2-[4-[[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methylsulfonyl]phenyl]acetate
CID 20197461
Methyl 2-[4-[[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methylsulfinyl]phenyl]acetate
CID 20197526
Methyl 2-[2-[(2-phenyl-1,3-dioxolan-2-yl)methylsulfanyl]phenyl]acetate
CID 53840483
Benzyl 2-benzyl-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methyl-1-oxopropan-2-yl]sulfonylpropanoate
CID 54081699
2-[(1R,2S)-5-(1,3-dioxolan-2-yl)-2-phenylmethoxycarbonylcyclohexyl]ethanesulfonic acid
CID 87568754
benzyl (2S)-2-methyl-3-(3-methylsulfonylphenyl)propanoate
CID 118283408
Benzyl 2-benzyl-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxopropan-2-yl]sulfonylpropanoate
CID 139609422
Methyl 2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]phenyl]-2-methylsulfonylacetate
CID 151246250
Benzyl 2-(3-methylsulfonylphenyl)propanoate
CID 155444824

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-8-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]oct-7-enoate?
The IUPAC name of ethyl (E)-8-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]oct-7-enoate (CID 10718710) is ethyl (E)-8-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]oct-7-enoate.
What is the SMILES notation for ethyl (E)-8-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]oct-7-enoate?
The canonical SMILES for ethyl (E)-8-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]oct-7-enoate is CCOC(=O)C(CCCC/C=C/S(=O)(=O)c1ccccc1)c1ccccc1C1OCCO1.
What is the InChIKey of ethyl (E)-8-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]oct-7-enoate?
The InChIKey is PDLRVMGXOUMWDP-YBFXNURJSA-N. The full InChI is InChI=1S/C25H30O6S/c1-2-29-24(26)22(21-14-9-10-16-23(21)25-30-17-18-31-25)15-8-3-4-11-19-32(27,28)20-12-6-5-7-13-20/h5-7,9-14,16,19,22,25H,2-4,8,15,17-18H2,1H3/b19-11+.
What are the key properties of ethyl (E)-8-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]oct-7-enoate?
ethyl (E)-8-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]oct-7-enoate has a molecular weight of 458.58 g/mol, XLogP of 4.93, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-8-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]oct-7-enoate is sourced from PubChem (CID 10718710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).