methyl 3-[(Z)-(2-ethyl-5-methylsulfonylinden-1-ylidene)methyl]benzoate

C21H20O4S — CID 139792664

IUPACmethyl 3-[(Z)-(2-ethyl-5-methylsulfonylinden-1-ylidene)methyl]benzoate
SMILESCCC1=Cc2cc(S(C)(=O)=O)ccc2/C1=C\c1cccc(C(=O)OC)c1
InChIInChI=1S/C21H20O4S/c1-4-15-12-17-13-18(26(3,23)24)8-9-19(17)20(15)11-14-6-5-7-16(10-14)21(22)25-2/h5-13H,4H2,1-3H3/b20-11-
InChIKeyCUFMSPNJNHZMNJ-JAIQZWGSSA-N
MW368.45 g/mol
LogP4.22
Rot. Bonds4

About methyl 3-[(Z)-(2-ethyl-5-methylsulfonylinden-1-ylidene)methyl]benzoate

methyl 3-[(Z)-(2-ethyl-5-methylsulfonylinden-1-ylidene)methyl]benzoate (PubChem CID 139792664) has the molecular formula C21H20O4S and a molecular weight of 368.45 g/mol. Its IUPAC name is methyl 3-[(Z)-(2-ethyl-5-methylsulfonylinden-1-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(Z)-(2-ethyl-5-methylsulfonylinden-1-ylidene)methyl]benzoate
PubChem CID139792664
Molecular FormulaC21H20O4S
Molecular Weight368.45 g/mol
Exact Mass368.11
IUPAC Namemethyl 3-[(Z)-(2-ethyl-5-methylsulfonylinden-1-ylidene)methyl]benzoate
SMILESCCC1=Cc2cc(S(C)(=O)=O)ccc2/C1=C\c1cccc(C(=O)OC)c1
InChIInChI=1S/C21H20O4S/c1-4-15-12-17-13-18(26(3,23)24)8-9-19(17)20(15)11-14-6-5-7-16(10-14)21(22)25-2/h5-13H,4H2,1-3H3/b20-11-
InChIKeyCUFMSPNJNHZMNJ-JAIQZWGSSA-N
XLogP4.22
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(Z)-(5-methylsulfonyl-2-propylinden-1-ylidene)methyl]benzoate
CID 139792608
methyl 3-methylsulfonylbenzoate
CID 6432252
2-[2-[(Z)-(5-methylsulfonyl-2-propylinden-1-ylidene)methyl]phenyl]ethanol
CID 139792670
CID 70265363
CID 70265363
methyl 3-(methoxymethylsulfonyl)benzoate
CID 170742316
methyl 3-[(E)-hept-1-enyl]benzoate
CID 11148980
methyl 3-(4-sulfanylbut-1-enyl)benzoate
CID 170478585
methyl (2Z)-2-[[3-(methanesulfonamido)phenyl]methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxylate
CID 59770086
methyl 2-[[3-(methanesulfonamido)phenyl]methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxylate
CID 72556989
methyl 3-(2-methoxyethenyl)benzoate
CID 67019210
methyl 3-(methylsulfonylmethylamino)benzoate
CID 68947045
methyl 3-[(2-bromo-5-methylsulfonylphenyl)sulfamoyl]-4-ethylbenzoate
CID 155271638

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(Z)-(2-ethyl-5-methylsulfonylinden-1-ylidene)methyl]benzoate?
The IUPAC name of methyl 3-[(Z)-(2-ethyl-5-methylsulfonylinden-1-ylidene)methyl]benzoate (CID 139792664) is methyl 3-[(Z)-(2-ethyl-5-methylsulfonylinden-1-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 3-[(Z)-(2-ethyl-5-methylsulfonylinden-1-ylidene)methyl]benzoate?
The canonical SMILES for methyl 3-[(Z)-(2-ethyl-5-methylsulfonylinden-1-ylidene)methyl]benzoate is CCC1=Cc2cc(S(C)(=O)=O)ccc2/C1=C\c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[(Z)-(2-ethyl-5-methylsulfonylinden-1-ylidene)methyl]benzoate?
The InChIKey is CUFMSPNJNHZMNJ-JAIQZWGSSA-N. The full InChI is InChI=1S/C21H20O4S/c1-4-15-12-17-13-18(26(3,23)24)8-9-19(17)20(15)11-14-6-5-7-16(10-14)21(22)25-2/h5-13H,4H2,1-3H3/b20-11-.
What are the key properties of methyl 3-[(Z)-(2-ethyl-5-methylsulfonylinden-1-ylidene)methyl]benzoate?
methyl 3-[(Z)-(2-ethyl-5-methylsulfonylinden-1-ylidene)methyl]benzoate has a molecular weight of 368.45 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(Z)-(2-ethyl-5-methylsulfonylinden-1-ylidene)methyl]benzoate is sourced from PubChem (CID 139792664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).