methyl 2-(benzenesulfonyl)-4-ethenyl-3,4-dihydro-1H-naphthalene-2-carboxylate

C20H20O4S — CID 24991934

IUPACmethyl 2-(benzenesulfonyl)-4-ethenyl-3,4-dihydro-1H-naphthalene-2-carboxylate
SMILESC=CC1CC(C(=O)OC)(S(=O)(=O)c2ccccc2)Cc2ccccc21
InChIInChI=1S/C20H20O4S/c1-3-15-13-20(19(21)24-2,14-16-9-7-8-12-18(15)16)25(22,23)17-10-5-4-6-11-17/h3-12,15H,1,13-14H2,2H3
InChIKeyAAQGLGLIAWSQTN-UHFFFAOYSA-N
MW356.44 g/mol
LogP3.29
Rot. Bonds4

About methyl 2-(benzenesulfonyl)-4-ethenyl-3,4-dihydro-1H-naphthalene-2-carboxylate

methyl 2-(benzenesulfonyl)-4-ethenyl-3,4-dihydro-1H-naphthalene-2-carboxylate (PubChem CID 24991934) has the molecular formula C20H20O4S and a molecular weight of 356.44 g/mol. Its IUPAC name is methyl 2-(benzenesulfonyl)-4-ethenyl-3,4-dihydro-1H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonyl)-4-ethenyl-3,4-dihydro-1H-naphthalene-2-carboxylate
PubChem CID24991934
Molecular FormulaC20H20O4S
Molecular Weight356.44 g/mol
Exact Mass356.11
IUPAC Namemethyl 2-(benzenesulfonyl)-4-ethenyl-3,4-dihydro-1H-naphthalene-2-carboxylate
SMILESC=CC1CC(C(=O)OC)(S(=O)(=O)c2ccccc2)Cc2ccccc21
InChIInChI=1S/C20H20O4S/c1-3-15-13-20(19(21)24-2,14-16-9-7-8-12-18(15)16)25(22,23)17-10-5-4-6-11-17/h3-12,15H,1,13-14H2,2H3
InChIKeyAAQGLGLIAWSQTN-UHFFFAOYSA-N
XLogP3.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
4-(4-fluorophenylsulfonyl)-4-(4-(perfluoropropan-2-yl)phenyl)-N-(pyridin-3-yl)cyclohexanecarboxamide, Diastereomer 1
CID 118209389
Sulfodehydroabietic acid disodium salt
CID 163519
2-[4-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalene-2-sulfonyl)phenyl]acetic acid
CID 117911715
2-[3-[(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]acetic acid
CID 121472081
5-[4-(Benzenesulfonyl)phenyl]-3-methylpentanoic acid
CID 53716947
5-Ethyl-8-(2-methoxy-2-oxoethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
CID 100942739
diMe-STA2DC
CID 137628606
Methyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetate
CID 59350832

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonyl)-4-ethenyl-3,4-dihydro-1H-naphthalene-2-carboxylate?
The IUPAC name of methyl 2-(benzenesulfonyl)-4-ethenyl-3,4-dihydro-1H-naphthalene-2-carboxylate (CID 24991934) is methyl 2-(benzenesulfonyl)-4-ethenyl-3,4-dihydro-1H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl 2-(benzenesulfonyl)-4-ethenyl-3,4-dihydro-1H-naphthalene-2-carboxylate?
The canonical SMILES for methyl 2-(benzenesulfonyl)-4-ethenyl-3,4-dihydro-1H-naphthalene-2-carboxylate is C=CC1CC(C(=O)OC)(S(=O)(=O)c2ccccc2)Cc2ccccc21.
What is the InChIKey of methyl 2-(benzenesulfonyl)-4-ethenyl-3,4-dihydro-1H-naphthalene-2-carboxylate?
The InChIKey is AAQGLGLIAWSQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4S/c1-3-15-13-20(19(21)24-2,14-16-9-7-8-12-18(15)16)25(22,23)17-10-5-4-6-11-17/h3-12,15H,1,13-14H2,2H3.
What are the key properties of methyl 2-(benzenesulfonyl)-4-ethenyl-3,4-dihydro-1H-naphthalene-2-carboxylate?
methyl 2-(benzenesulfonyl)-4-ethenyl-3,4-dihydro-1H-naphthalene-2-carboxylate has a molecular weight of 356.44 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonyl)-4-ethenyl-3,4-dihydro-1H-naphthalene-2-carboxylate is sourced from PubChem (CID 24991934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).