ethyl 3-(benzenesulfonylmethyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]-6-iodohexanoate

C24H29IO6S — CID 10816916

IUPACethyl 3-(benzenesulfonylmethyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]-6-iodohexanoate
SMILESCCOC(=O)C(c1ccccc1C1OCCO1)C(CCCI)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C24H29IO6S/c1-2-29-23(26)22(20-12-6-7-13-21(20)24-30-15-16-31-24)18(9-8-14-25)17-32(27,28)19-10-4-3-5-11-19/h3-7,10-13,18,22,24H,2,8-9,14-17H2,1H3
InChIKeyOIGPOCPOJNDIKC-UHFFFAOYSA-N
MW572.46 g/mol
LogP4.68
Rot. Bonds11

About ethyl 3-(benzenesulfonylmethyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]-6-iodohexanoate

ethyl 3-(benzenesulfonylmethyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]-6-iodohexanoate (PubChem CID 10816916) has the molecular formula C24H29IO6S and a molecular weight of 572.46 g/mol. Its IUPAC name is ethyl 3-(benzenesulfonylmethyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]-6-iodohexanoate.

Molecular Properties

Compound Nameethyl 3-(benzenesulfonylmethyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]-6-iodohexanoate
PubChem CID10816916
Molecular FormulaC24H29IO6S
Molecular Weight572.46 g/mol
Exact Mass572.07
IUPAC Nameethyl 3-(benzenesulfonylmethyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]-6-iodohexanoate
SMILESCCOC(=O)C(c1ccccc1C1OCCO1)C(CCCI)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C24H29IO6S/c1-2-29-23(26)22(20-12-6-7-13-21(20)24-30-15-16-31-24)18(9-8-14-25)17-32(27,28)19-10-4-3-5-11-19/h3-7,10-13,18,22,24H,2,8-9,14-17H2,1H3
InChIKeyOIGPOCPOJNDIKC-UHFFFAOYSA-N
XLogP4.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.46
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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
Methyl 2-[4-[[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methylsulfonyl]phenyl]acetate
CID 20197461
(E)-7-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]hept-6-enoic acid
CID 10597996
(E)-8-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]oct-7-enoic acid
CID 10693940
ethyl (E)-8-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]oct-7-enoate
CID 10718710
[2-[4-(Benzenesulfonylmethyl)-1,3-dioxolan-2-yl]cyclohexyl]methyl benzoate
CID 15373664
3-[(2S,3R,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-yl]pentane-2,4-dione
CID 72696957
3-[(2R,3S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-yl]pentane-2,4-dione
CID 72696958
1-(4-Methylphenyl)sulfonyl-6-(2-phenyl-1,3-dioxolan-2-yl)hexan-3-one
CID 85838214

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzenesulfonylmethyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]-6-iodohexanoate?
The IUPAC name of ethyl 3-(benzenesulfonylmethyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]-6-iodohexanoate (CID 10816916) is ethyl 3-(benzenesulfonylmethyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]-6-iodohexanoate.
What is the SMILES notation for ethyl 3-(benzenesulfonylmethyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]-6-iodohexanoate?
The canonical SMILES for ethyl 3-(benzenesulfonylmethyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]-6-iodohexanoate is CCOC(=O)C(c1ccccc1C1OCCO1)C(CCCI)CS(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 3-(benzenesulfonylmethyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]-6-iodohexanoate?
The InChIKey is OIGPOCPOJNDIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29IO6S/c1-2-29-23(26)22(20-12-6-7-13-21(20)24-30-15-16-31-24)18(9-8-14-25)17-32(27,28)19-10-4-3-5-11-19/h3-7,10-13,18,22,24H,2,8-9,14-17H2,1H3.
What are the key properties of ethyl 3-(benzenesulfonylmethyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]-6-iodohexanoate?
ethyl 3-(benzenesulfonylmethyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]-6-iodohexanoate has a molecular weight of 572.46 g/mol, XLogP of 4.68, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzenesulfonylmethyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]-6-iodohexanoate is sourced from PubChem (CID 10816916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).