methyl 3-[(Z)-(5-methylsulfonyl-2-propylinden-1-ylidene)methyl]benzoate

C22H22O4S — CID 139792608

IUPACmethyl 3-[(Z)-(5-methylsulfonyl-2-propylinden-1-ylidene)methyl]benzoate
SMILESCCCC1=Cc2cc(S(C)(=O)=O)ccc2/C1=C\c1cccc(C(=O)OC)c1
InChIInChI=1S/C22H22O4S/c1-4-6-16-13-18-14-19(27(3,24)25)9-10-20(18)21(16)12-15-7-5-8-17(11-15)22(23)26-2/h5,7-14H,4,6H2,1-3H3/b21-12-
InChIKeyBWSOMPBBWZPWCU-MTJSOVHGSA-N
MW382.48 g/mol
LogP4.61
Rot. Bonds5

About methyl 3-[(Z)-(5-methylsulfonyl-2-propylinden-1-ylidene)methyl]benzoate

methyl 3-[(Z)-(5-methylsulfonyl-2-propylinden-1-ylidene)methyl]benzoate (PubChem CID 139792608) has the molecular formula C22H22O4S and a molecular weight of 382.48 g/mol. Its IUPAC name is methyl 3-[(Z)-(5-methylsulfonyl-2-propylinden-1-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(Z)-(5-methylsulfonyl-2-propylinden-1-ylidene)methyl]benzoate
PubChem CID139792608
Molecular FormulaC22H22O4S
Molecular Weight382.48 g/mol
Exact Mass382.12
IUPAC Namemethyl 3-[(Z)-(5-methylsulfonyl-2-propylinden-1-ylidene)methyl]benzoate
SMILESCCCC1=Cc2cc(S(C)(=O)=O)ccc2/C1=C\c1cccc(C(=O)OC)c1
InChIInChI=1S/C22H22O4S/c1-4-6-16-13-18-14-19(27(3,24)25)9-10-20(18)21(16)12-15-7-5-8-17(11-15)22(23)26-2/h5,7-14H,4,6H2,1-3H3/b21-12-
InChIKeyBWSOMPBBWZPWCU-MTJSOVHGSA-N
XLogP4.61
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.61
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)-(2-ethyl-5-methylsulfonylinden-1-ylidene)methyl]benzoate
CID 139792664
2-[2-[(Z)-(5-methylsulfonyl-2-propylinden-1-ylidene)methyl]phenyl]ethanol
CID 139792670
methyl 3-methylsulfonylbenzoate
CID 6432252
methyl 3-propylbenzoate
CID 12861009
[2-(ethylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528487
CID 70265363
CID 70265363
methyl 3-(methoxymethylsulfonyl)benzoate
CID 170742316
methyl 3-[(E)-hept-1-enyl]benzoate
CID 11148980
methyl 3-[3-(ethylcarbamoyl)phenyl]benzoate
CID 70972222
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(Z)-(5-methylsulfonyl-2-propylinden-1-ylidene)methyl]benzoate?
The IUPAC name of methyl 3-[(Z)-(5-methylsulfonyl-2-propylinden-1-ylidene)methyl]benzoate (CID 139792608) is methyl 3-[(Z)-(5-methylsulfonyl-2-propylinden-1-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 3-[(Z)-(5-methylsulfonyl-2-propylinden-1-ylidene)methyl]benzoate?
The canonical SMILES for methyl 3-[(Z)-(5-methylsulfonyl-2-propylinden-1-ylidene)methyl]benzoate is CCCC1=Cc2cc(S(C)(=O)=O)ccc2/C1=C\c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[(Z)-(5-methylsulfonyl-2-propylinden-1-ylidene)methyl]benzoate?
The InChIKey is BWSOMPBBWZPWCU-MTJSOVHGSA-N. The full InChI is InChI=1S/C22H22O4S/c1-4-6-16-13-18-14-19(27(3,24)25)9-10-20(18)21(16)12-15-7-5-8-17(11-15)22(23)26-2/h5,7-14H,4,6H2,1-3H3/b21-12-.
What are the key properties of methyl 3-[(Z)-(5-methylsulfonyl-2-propylinden-1-ylidene)methyl]benzoate?
methyl 3-[(Z)-(5-methylsulfonyl-2-propylinden-1-ylidene)methyl]benzoate has a molecular weight of 382.48 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(Z)-(5-methylsulfonyl-2-propylinden-1-ylidene)methyl]benzoate is sourced from PubChem (CID 139792608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).