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

C19H18O6S — CID 25469694

IUPACmethyl 3-[[(1S)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl]oxysulfonyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Oc2ccc(C)c3c2C(=O)C[C@@H]3C)c1
InChIInChI=1S/C19H18O6S/c1-11-7-8-16(18-15(20)9-12(2)17(11)18)25-26(22,23)14-6-4-5-13(10-14)19(21)24-3/h4-8,10,12H,9H2,1-3H3/t12-/m0/s1
InChIKeyOMVRTQRDHFJEEM-LBPRGKRZSA-N
MW374.41 g/mol
LogP3.24
Rot. Bonds4

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

methyl 3-[[(1S)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl]oxysulfonyl]benzoate (PubChem CID 25469694) has the molecular formula C19H18O6S and a molecular weight of 374.41 g/mol. Its IUPAC name is methyl 3-[[(1S)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl]oxysulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(1S)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl]oxysulfonyl]benzoate
PubChem CID25469694
Molecular FormulaC19H18O6S
Molecular Weight374.41 g/mol
Exact Mass374.08
IUPAC Namemethyl 3-[[(1S)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl]oxysulfonyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Oc2ccc(C)c3c2C(=O)C[C@@H]3C)c1
InChIInChI=1S/C19H18O6S/c1-11-7-8-16(18-15(20)9-12(2)17(11)18)25-26(22,23)14-6-4-5-13(10-14)19(21)24-3/h4-8,10,12H,9H2,1-3H3/t12-/m0/s1
InChIKeyOMVRTQRDHFJEEM-LBPRGKRZSA-N
XLogP3.24
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 53.24
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1S)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl]oxysulfonyl]benzoate?
The IUPAC name of methyl 3-[[(1S)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl]oxysulfonyl]benzoate (CID 25469694) is methyl 3-[[(1S)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl]oxysulfonyl]benzoate.
What is the SMILES notation for methyl 3-[[(1S)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl]oxysulfonyl]benzoate?
The canonical SMILES for methyl 3-[[(1S)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl]oxysulfonyl]benzoate is COC(=O)c1cccc(S(=O)(=O)Oc2ccc(C)c3c2C(=O)C[C@@H]3C)c1.
What is the InChIKey of methyl 3-[[(1S)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl]oxysulfonyl]benzoate?
The InChIKey is OMVRTQRDHFJEEM-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18O6S/c1-11-7-8-16(18-15(20)9-12(2)17(11)18)25-26(22,23)14-6-4-5-13(10-14)19(21)24-3/h4-8,10,12H,9H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl 3-[[(1S)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl]oxysulfonyl]benzoate?
methyl 3-[[(1S)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl]oxysulfonyl]benzoate has a molecular weight of 374.41 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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]benzoate is sourced from PubChem (CID 25469694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).