methyl 3-[(1-oxo-2,3-dihydroinden-4-yl)oxysulfonyl]benzoate

C17H14O6S — CID 31771332

IUPACmethyl 3-[(1-oxo-2,3-dihydroinden-4-yl)oxysulfonyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Oc2cccc3c2CCC3=O)c1
InChIInChI=1S/C17H14O6S/c1-22-17(19)11-4-2-5-12(10-11)24(20,21)23-16-7-3-6-13-14(16)8-9-15(13)18/h2-7,10H,8-9H2,1H3
InChIKeyXOFQSYHURPITBH-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.37
Rot. Bonds4

About methyl 3-[(1-oxo-2,3-dihydroinden-4-yl)oxysulfonyl]benzoate

methyl 3-[(1-oxo-2,3-dihydroinden-4-yl)oxysulfonyl]benzoate (PubChem CID 31771332) has the molecular formula C17H14O6S and a molecular weight of 346.36 g/mol. Its IUPAC name is methyl 3-[(1-oxo-2,3-dihydroinden-4-yl)oxysulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1-oxo-2,3-dihydroinden-4-yl)oxysulfonyl]benzoate
PubChem CID31771332
Molecular FormulaC17H14O6S
Molecular Weight346.36 g/mol
Exact Mass346.05
IUPAC Namemethyl 3-[(1-oxo-2,3-dihydroinden-4-yl)oxysulfonyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Oc2cccc3c2CCC3=O)c1
InChIInChI=1S/C17H14O6S/c1-22-17(19)11-4-2-5-12(10-11)24(20,21)23-16-7-3-6-13-14(16)8-9-15(13)18/h2-7,10H,8-9H2,1H3
InChIKeyXOFQSYHURPITBH-UHFFFAOYSA-N
XLogP2.37
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate
CID 31758187
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methyl 3-(2,3,6-trimethylphenoxy)sulfonylbenzoate
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methyl 3-(4-tert-butylphenoxy)sulfonylbenzoate
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methyl 3-methylsulfonylbenzoate
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sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
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methyl 3-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]sulfonylbenzoate
CID 36586228
diethyl 5-(3-methoxycarbonylphenyl)sulfonyloxybenzene-1,3-dicarboxylate
CID 25493165
CID 70265363
CID 70265363
carbanide;(3-methoxycarbonylphenyl)sulfonyl-methylazanide;yttrium
CID 58436438
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CID 55515761

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-oxo-2,3-dihydroinden-4-yl)oxysulfonyl]benzoate?
The IUPAC name of methyl 3-[(1-oxo-2,3-dihydroinden-4-yl)oxysulfonyl]benzoate (CID 31771332) is methyl 3-[(1-oxo-2,3-dihydroinden-4-yl)oxysulfonyl]benzoate.
What is the SMILES notation for methyl 3-[(1-oxo-2,3-dihydroinden-4-yl)oxysulfonyl]benzoate?
The canonical SMILES for methyl 3-[(1-oxo-2,3-dihydroinden-4-yl)oxysulfonyl]benzoate is COC(=O)c1cccc(S(=O)(=O)Oc2cccc3c2CCC3=O)c1.
What is the InChIKey of methyl 3-[(1-oxo-2,3-dihydroinden-4-yl)oxysulfonyl]benzoate?
The InChIKey is XOFQSYHURPITBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O6S/c1-22-17(19)11-4-2-5-12(10-11)24(20,21)23-16-7-3-6-13-14(16)8-9-15(13)18/h2-7,10H,8-9H2,1H3.
What are the key properties of methyl 3-[(1-oxo-2,3-dihydroinden-4-yl)oxysulfonyl]benzoate?
methyl 3-[(1-oxo-2,3-dihydroinden-4-yl)oxysulfonyl]benzoate has a molecular weight of 346.36 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-oxo-2,3-dihydroinden-4-yl)oxysulfonyl]benzoate is sourced from PubChem (CID 31771332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).