diethyl (1S,2R,3R)-1-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate

C23H26O6S — CID 10693941

IUPACdiethyl (1S,2R,3R)-1-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H](S(=O)(=O)c2ccc(C)cc2)c2ccccc2C[C@H]1C(=O)OCC
InChIInChI=1S/C23H26O6S/c1-4-28-22(24)19-14-16-8-6-7-9-18(16)21(20(19)23(25)29-5-2)30(26,27)17-12-10-15(3)11-13-17/h6-13,19-21H,4-5,14H2,1-3H3/t19-,20+,21-/m1/s1
InChIKeyGWNFEDRGBBIUNF-QHAWAJNXSA-N
MW430.52 g/mol
LogP3.42
Rot. Bonds6

About diethyl (1S,2R,3R)-1-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate

diethyl (1S,2R,3R)-1-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate (PubChem CID 10693941) has the molecular formula C23H26O6S and a molecular weight of 430.52 g/mol. Its IUPAC name is diethyl (1S,2R,3R)-1-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,2R,3R)-1-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate
PubChem CID10693941
Molecular FormulaC23H26O6S
Molecular Weight430.52 g/mol
Exact Mass430.15
IUPAC Namediethyl (1S,2R,3R)-1-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H](S(=O)(=O)c2ccc(C)cc2)c2ccccc2C[C@H]1C(=O)OCC
InChIInChI=1S/C23H26O6S/c1-4-28-22(24)19-14-16-8-6-7-9-18(16)21(20(19)23(25)29-5-2)30(26,27)17-12-10-15(3)11-13-17/h6-13,19-21H,4-5,14H2,1-3H3/t19-,20+,21-/m1/s1
InChIKeyGWNFEDRGBBIUNF-QHAWAJNXSA-N
XLogP3.42
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-3-(4-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 44390519
(2R)-3-[4-(2-phenylethyl)phenyl]sulfonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 44390542
(R)-3-(Biphenyl-4-sulfonyl)-1,2,3,4-tetrahydro-naphthalene-2-carboxylic acid
CID 44390575
3-[4-[(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]propanoic acid
CID 121472069
potassium 4-oxo-4-[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butoxy]butanoate
CID 58292201
Methyl 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate
CID 58344217
Ethyl 2-[1-(4-chlorophenyl)sulfonyl-5,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 58950689
3-[6-(3-Fluoro-benzenesulfonyl)-naphthalen-1-yl]-propionic acid ethyl ester
CID 59028778
Methyl 2-[4-[(4-ethylsulfonylphenyl)methyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate
CID 59350829
Ethyl 2-(6-(4-methylsulfonylphenyl)-4'-(trifluoromethyl)biphenyl-3-yl)-4-methylpentanoate
CID 66940789
Ethyl 4-methyl-2-[4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoate
CID 68853230
Ethyl 2-[4-(2,5-difluorophenyl)-4-(4-ethenylphenyl)sulfonylcyclohexyl]acetate
CID 69583995

Frequently Asked Questions

What is the IUPAC name of diethyl (1S,2R,3R)-1-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate?
The IUPAC name of diethyl (1S,2R,3R)-1-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate (CID 10693941) is diethyl (1S,2R,3R)-1-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate.
What is the SMILES notation for diethyl (1S,2R,3R)-1-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate?
The canonical SMILES for diethyl (1S,2R,3R)-1-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate is CCOC(=O)[C@@H]1[C@H](S(=O)(=O)c2ccc(C)cc2)c2ccccc2C[C@H]1C(=O)OCC.
What is the InChIKey of diethyl (1S,2R,3R)-1-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate?
The InChIKey is GWNFEDRGBBIUNF-QHAWAJNXSA-N. The full InChI is InChI=1S/C23H26O6S/c1-4-28-22(24)19-14-16-8-6-7-9-18(16)21(20(19)23(25)29-5-2)30(26,27)17-12-10-15(3)11-13-17/h6-13,19-21H,4-5,14H2,1-3H3/t19-,20+,21-/m1/s1.
What are the key properties of diethyl (1S,2R,3R)-1-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate?
diethyl (1S,2R,3R)-1-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate has a molecular weight of 430.52 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,2R,3R)-1-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate is sourced from PubChem (CID 10693941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).