methyl 7-(benzenesulfonylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate

C19H20O4S — CID 58055269

IUPACmethyl 7-(benzenesulfonylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCOC(=O)C1CCc2ccc(CS(=O)(=O)c3ccccc3)cc2C1
InChIInChI=1S/C19H20O4S/c1-23-19(20)16-10-9-15-8-7-14(11-17(15)12-16)13-24(21,22)18-5-3-2-4-6-18/h2-8,11,16H,9-10,12-13H2,1H3
InChIKeyREIHFWRECZCXEE-UHFFFAOYSA-N
MW344.43 g/mol
LogP2.94
Rot. Bonds4

About methyl 7-(benzenesulfonylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate

methyl 7-(benzenesulfonylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate (PubChem CID 58055269) has the molecular formula C19H20O4S and a molecular weight of 344.43 g/mol. Its IUPAC name is methyl 7-(benzenesulfonylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-(benzenesulfonylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
PubChem CID58055269
Molecular FormulaC19H20O4S
Molecular Weight344.43 g/mol
Exact Mass344.11
IUPAC Namemethyl 7-(benzenesulfonylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCOC(=O)C1CCc2ccc(CS(=O)(=O)c3ccccc3)cc2C1
InChIInChI=1S/C19H20O4S/c1-23-19(20)16-10-9-15-8-7-14(11-17(15)12-16)13-24(21,22)18-5-3-2-4-6-18/h2-8,11,16H,9-10,12-13H2,1H3
InChIKeyREIHFWRECZCXEE-UHFFFAOYSA-N
XLogP2.94
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(benzenesulfonylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of methyl 7-(benzenesulfonylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate (CID 58055269) is methyl 7-(benzenesulfonylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 7-(benzenesulfonylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 7-(benzenesulfonylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate is COC(=O)C1CCc2ccc(CS(=O)(=O)c3ccccc3)cc2C1.
What is the InChIKey of methyl 7-(benzenesulfonylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The InChIKey is REIHFWRECZCXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4S/c1-23-19(20)16-10-9-15-8-7-14(11-17(15)12-16)13-24(21,22)18-5-3-2-4-6-18/h2-8,11,16H,9-10,12-13H2,1H3.
What are the key properties of methyl 7-(benzenesulfonylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
methyl 7-(benzenesulfonylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate has a molecular weight of 344.43 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(benzenesulfonylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 58055269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).