methyl 4-(benzenesulfonylmethyl)-2-(4-fluorophenyl)cyclopenta-1,3-diene-1-carboxylate

C20H17FO4S — CID 159838538

IUPACmethyl 4-(benzenesulfonylmethyl)-2-(4-fluorophenyl)cyclopenta-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2)C=C(CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H17FO4S/c1-25-20(22)19-12-14(11-18(19)15-7-9-16(21)10-8-15)13-26(23,24)17-5-3-2-4-6-17/h2-11H,12-13H2,1H3
InChIKeyNOJRUJXUIVHJIR-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.56
Rot. Bonds5

About methyl 4-(benzenesulfonylmethyl)-2-(4-fluorophenyl)cyclopenta-1,3-diene-1-carboxylate

methyl 4-(benzenesulfonylmethyl)-2-(4-fluorophenyl)cyclopenta-1,3-diene-1-carboxylate (PubChem CID 159838538) has the molecular formula C20H17FO4S and a molecular weight of 372.42 g/mol. Its IUPAC name is methyl 4-(benzenesulfonylmethyl)-2-(4-fluorophenyl)cyclopenta-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(benzenesulfonylmethyl)-2-(4-fluorophenyl)cyclopenta-1,3-diene-1-carboxylate
PubChem CID159838538
Molecular FormulaC20H17FO4S
Molecular Weight372.42 g/mol
Exact Mass372.08
IUPAC Namemethyl 4-(benzenesulfonylmethyl)-2-(4-fluorophenyl)cyclopenta-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2)C=C(CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H17FO4S/c1-25-20(22)19-12-14(11-18(19)15-7-9-16(21)10-8-15)13-26(23,24)17-5-3-2-4-6-17/h2-11H,12-13H2,1H3
InChIKeyNOJRUJXUIVHJIR-UHFFFAOYSA-N
XLogP3.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Rofecoxib
CID 5090
5,5-dimethyl-3-(3-fluorophenyl)-4-(4-methylsulfonyl)phenyl-2(5H)-furanone
CID 9906892
MF-tricyclic
CID 127923
3-(3-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5H-furan-2-one
CID 9923656
2(5H)-Furanone, 3-(4-fluorophenyl)-4-[4-(methylsulfonyl)phenyl]-
CID 10830394
3-(4-Fluoro-phenyl)-5-isopropoxy-4-(4-methanesulfonyl-phenyl)-5-methyl-5H-furan-2-one
CID 21472742
3-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5-methoxy-5-methyl-5H-furan-2-one
CID 21472747
5-Ethoxy-3-(4-fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5-methyl-5H-furan-2-one
CID 21472750
Ethyl 6-[(2,4-difluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 22026127
3-(4-(111C)methylsulfonylphenyl)-4-phenyl-2H-furan-5-one
CID 59738823
Ethyl 6-[(2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567325
Ethyl 6-[(2,3-difluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567348

Frequently Asked Questions

What is the IUPAC name of methyl 4-(benzenesulfonylmethyl)-2-(4-fluorophenyl)cyclopenta-1,3-diene-1-carboxylate?
The IUPAC name of methyl 4-(benzenesulfonylmethyl)-2-(4-fluorophenyl)cyclopenta-1,3-diene-1-carboxylate (CID 159838538) is methyl 4-(benzenesulfonylmethyl)-2-(4-fluorophenyl)cyclopenta-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 4-(benzenesulfonylmethyl)-2-(4-fluorophenyl)cyclopenta-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 4-(benzenesulfonylmethyl)-2-(4-fluorophenyl)cyclopenta-1,3-diene-1-carboxylate is COC(=O)C1=C(c2ccc(F)cc2)C=C(CS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of methyl 4-(benzenesulfonylmethyl)-2-(4-fluorophenyl)cyclopenta-1,3-diene-1-carboxylate?
The InChIKey is NOJRUJXUIVHJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FO4S/c1-25-20(22)19-12-14(11-18(19)15-7-9-16(21)10-8-15)13-26(23,24)17-5-3-2-4-6-17/h2-11H,12-13H2,1H3.
What are the key properties of methyl 4-(benzenesulfonylmethyl)-2-(4-fluorophenyl)cyclopenta-1,3-diene-1-carboxylate?
methyl 4-(benzenesulfonylmethyl)-2-(4-fluorophenyl)cyclopenta-1,3-diene-1-carboxylate has a molecular weight of 372.42 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(benzenesulfonylmethyl)-2-(4-fluorophenyl)cyclopenta-1,3-diene-1-carboxylate is sourced from PubChem (CID 159838538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).