(1-iodo-7-methylsulfonyloxyheptan-4-yl) 2-methoxy-2-naphthalen-2-ylacetate

C21H27IO6S — CID 11800451

IUPAC(1-iodo-7-methylsulfonyloxyheptan-4-yl) 2-methoxy-2-naphthalen-2-ylacetate
SMILESCOC(C(=O)OC(CCCI)CCCOS(C)(=O)=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H27IO6S/c1-26-20(18-12-11-16-7-3-4-8-17(16)15-18)21(23)28-19(9-5-13-22)10-6-14-27-29(2,24)25/h3-4,7-8,11-12,15,19-20H,5-6,9-10,13-14H2,1-2H3
InChIKeyXLQNPHVHGPZELJ-UHFFFAOYSA-N
MW534.41 g/mol
LogP4.41
Rot. Bonds12

About (1-iodo-7-methylsulfonyloxyheptan-4-yl) 2-methoxy-2-naphthalen-2-ylacetate

(1-iodo-7-methylsulfonyloxyheptan-4-yl) 2-methoxy-2-naphthalen-2-ylacetate (PubChem CID 11800451) has the molecular formula C21H27IO6S and a molecular weight of 534.41 g/mol. Its IUPAC name is (1-iodo-7-methylsulfonyloxyheptan-4-yl) 2-methoxy-2-naphthalen-2-ylacetate.

Molecular Properties

Compound Name(1-iodo-7-methylsulfonyloxyheptan-4-yl) 2-methoxy-2-naphthalen-2-ylacetate
PubChem CID11800451
Molecular FormulaC21H27IO6S
Molecular Weight534.41 g/mol
Exact Mass534.06
IUPAC Name(1-iodo-7-methylsulfonyloxyheptan-4-yl) 2-methoxy-2-naphthalen-2-ylacetate
SMILESCOC(C(=O)OC(CCCI)CCCOS(C)(=O)=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H27IO6S/c1-26-20(18-12-11-16-7-3-4-8-17(16)15-18)21(23)28-19(9-5-13-22)10-6-14-27-29(2,24)25/h3-4,7-8,11-12,15,19-20H,5-6,9-10,13-14H2,1-2H3
InChIKeyXLQNPHVHGPZELJ-UHFFFAOYSA-N
XLogP4.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.41
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(4R,6R)-6,10-dimethylundec-9-en-4-yl] 2-methoxy-2-naphthalen-2-ylacetate
CID 100927081
3-methylsulfonyloxypropyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 89099658
[(5R,7S)-3-methylsulfonyloxy-7-naphthalen-2-yl-5-phenyloctyl] methanesulfonate
CID 166437804
(3-methoxy-1-naphthalen-2-ylpropyl)hydrazine
CID 105206319
(2S)-2-methoxy-N-[(1S)-1-naphthalen-2-ylpropyl]-2-phenylacetamide
CID 70094116
2-aminooxy-2-naphthalen-2-ylacetamide
CID 69280551
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
methyl 3-hydroxy-3-naphthalen-2-ylpropanoate
CID 14361476
methyl 2-naphthalen-2-yl-3-oxopropanoate
CID 175120157
methyl (3R)-3-hydroxy-3-naphthalen-2-ylpropanoate
CID 14361475
3-methylsulfonyl-1-naphthalen-2-ylpropan-1-amine
CID 62716916
methyl (2S,3R)-3-amino-8-methylsulfonyloxy-2-phenyloctanoate
CID 10991527

Frequently Asked Questions

What is the IUPAC name of (1-iodo-7-methylsulfonyloxyheptan-4-yl) 2-methoxy-2-naphthalen-2-ylacetate?
The IUPAC name of (1-iodo-7-methylsulfonyloxyheptan-4-yl) 2-methoxy-2-naphthalen-2-ylacetate (CID 11800451) is (1-iodo-7-methylsulfonyloxyheptan-4-yl) 2-methoxy-2-naphthalen-2-ylacetate.
What is the SMILES notation for (1-iodo-7-methylsulfonyloxyheptan-4-yl) 2-methoxy-2-naphthalen-2-ylacetate?
The canonical SMILES for (1-iodo-7-methylsulfonyloxyheptan-4-yl) 2-methoxy-2-naphthalen-2-ylacetate is COC(C(=O)OC(CCCI)CCCOS(C)(=O)=O)c1ccc2ccccc2c1.
What is the InChIKey of (1-iodo-7-methylsulfonyloxyheptan-4-yl) 2-methoxy-2-naphthalen-2-ylacetate?
The InChIKey is XLQNPHVHGPZELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27IO6S/c1-26-20(18-12-11-16-7-3-4-8-17(16)15-18)21(23)28-19(9-5-13-22)10-6-14-27-29(2,24)25/h3-4,7-8,11-12,15,19-20H,5-6,9-10,13-14H2,1-2H3.
What are the key properties of (1-iodo-7-methylsulfonyloxyheptan-4-yl) 2-methoxy-2-naphthalen-2-ylacetate?
(1-iodo-7-methylsulfonyloxyheptan-4-yl) 2-methoxy-2-naphthalen-2-ylacetate has a molecular weight of 534.41 g/mol, XLogP of 4.41, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-iodo-7-methylsulfonyloxyheptan-4-yl) 2-methoxy-2-naphthalen-2-ylacetate is sourced from PubChem (CID 11800451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).