methyl 3-[[(1S)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl]oxysulfonyl]thiophene-2-carboxylate

C17H16O6S2 — CID 31109269

IUPACmethyl 3-[[(1S)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl]oxysulfonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)Oc1ccc(C)c2c1C(=O)C[C@@H]2C
InChIInChI=1S/C17H16O6S2/c1-9-4-5-12(15-11(18)8-10(2)14(9)15)23-25(20,21)13-6-7-24-16(13)17(19)22-3/h4-7,10H,8H2,1-3H3/t10-/m0/s1
InChIKeyHQNKOLMUSWCMLK-JTQLQIEISA-N
MW380.44 g/mol
LogP3.30
Rot. Bonds4

About methyl 3-[[(1S)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl]oxysulfonyl]thiophene-2-carboxylate

methyl 3-[[(1S)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl]oxysulfonyl]thiophene-2-carboxylate (PubChem CID 31109269) has the molecular formula C17H16O6S2 and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl 3-[[(1S)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl]oxysulfonyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(1S)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl]oxysulfonyl]thiophene-2-carboxylate
PubChem CID31109269
Molecular FormulaC17H16O6S2
Molecular Weight380.44 g/mol
Exact Mass380.04
IUPAC Namemethyl 3-[[(1S)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl]oxysulfonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)Oc1ccc(C)c2c1C(=O)C[C@@H]2C
InChIInChI=1S/C17H16O6S2/c1-9-4-5-12(15-11(18)8-10(2)14(9)15)23-25(20,21)13-6-7-24-16(13)17(19)22-3/h4-7,10H,8H2,1-3H3/t10-/m0/s1
InChIKeyHQNKOLMUSWCMLK-JTQLQIEISA-N
XLogP3.30
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[[(1S)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl]oxysulfonyl]thiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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CID 54520772
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Methyl 6-(benzenesulphonylmethyl)-2-methoxy-3-(thien-2-yl)-benzoate
CID 67107746
Methyl 3-(4-methyl-2-propanoylphenoxy)sulfonylthiophene-2-carboxylate
CID 17490288
Methyl 3-(2-propanoylphenoxy)sulfonylthiophene-2-carboxylate
CID 17491120
Methyl 3-(2-propan-2-ylphenoxy)sulfonylthiophene-2-carboxylate
CID 17498800
Methyl 3-thiophen-2-ylsulfonyloxynaphthalene-2-carboxylate
CID 17511383
methyl 3-(2,3-dihydro-1H-inden-5-yloxysulfonyl)thiophene-2-carboxylate
CID 18134640
Methyl 3-[4-(3-oxobutyl)phenoxy]sulfonylthiophene-2-carboxylate
CID 22830041
Ethyl 4-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxysulfonyl]benzoate
CID 24581004
(1,7-Dimethyl-3-oxo-1,2-dihydroinden-4-yl) 5-chlorothiophene-2-sulfonate
CID 24581010
methyl 3-[[(1S)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl]oxysulfonyl]benzoate
CID 25469694

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1S)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl]oxysulfonyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(1S)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl]oxysulfonyl]thiophene-2-carboxylate (CID 31109269) is methyl 3-[[(1S)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl]oxysulfonyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(1S)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl]oxysulfonyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(1S)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl]oxysulfonyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)Oc1ccc(C)c2c1C(=O)C[C@@H]2C.
What is the InChIKey of methyl 3-[[(1S)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl]oxysulfonyl]thiophene-2-carboxylate?
The InChIKey is HQNKOLMUSWCMLK-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16O6S2/c1-9-4-5-12(15-11(18)8-10(2)14(9)15)23-25(20,21)13-6-7-24-16(13)17(19)22-3/h4-7,10H,8H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl 3-[[(1S)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl]oxysulfonyl]thiophene-2-carboxylate?
methyl 3-[[(1S)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl]oxysulfonyl]thiophene-2-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1S)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl]oxysulfonyl]thiophene-2-carboxylate is sourced from PubChem (CID 31109269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).