4-[(Z)-1,3-bis(4-methoxyphenyl)-3-oxoprop-1-enyl]-2,3,5,6-tetramethylbenzenesulfonyl fluoride

C27H27FO5S — CID 122234226

IUPAC4-[(Z)-1,3-bis(4-methoxyphenyl)-3-oxoprop-1-enyl]-2,3,5,6-tetramethylbenzenesulfonyl fluoride
SMILESCOc1ccc(C(=O)/C=C(/c2ccc(OC)cc2)c2c(C)c(C)c(S(=O)(=O)F)c(C)c2C)cc1
InChIInChI=1S/C27H27FO5S/c1-16-18(3)27(34(28,30)31)19(4)17(2)26(16)24(20-7-11-22(32-5)12-8-20)15-25(29)21-9-13-23(33-6)14-10-21/h7-15H,1-6H3/b24-15-
InChIKeyKSSPYMGSDFRMPD-IWIPYMOSSA-N
MW482.57 g/mol
LogP5.91
Rot. Bonds7

About 4-[(Z)-1,3-bis(4-methoxyphenyl)-3-oxoprop-1-enyl]-2,3,5,6-tetramethylbenzenesulfonyl fluoride

4-[(Z)-1,3-bis(4-methoxyphenyl)-3-oxoprop-1-enyl]-2,3,5,6-tetramethylbenzenesulfonyl fluoride (PubChem CID 122234226) has the molecular formula C27H27FO5S and a molecular weight of 482.57 g/mol. Its IUPAC name is 4-[(Z)-1,3-bis(4-methoxyphenyl)-3-oxoprop-1-enyl]-2,3,5,6-tetramethylbenzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[(Z)-1,3-bis(4-methoxyphenyl)-3-oxoprop-1-enyl]-2,3,5,6-tetramethylbenzenesulfonyl fluoride
PubChem CID122234226
Molecular FormulaC27H27FO5S
Molecular Weight482.57 g/mol
Exact Mass482.16
IUPAC Name4-[(Z)-1,3-bis(4-methoxyphenyl)-3-oxoprop-1-enyl]-2,3,5,6-tetramethylbenzenesulfonyl fluoride
SMILESCOc1ccc(C(=O)/C=C(/c2ccc(OC)cc2)c2c(C)c(C)c(S(=O)(=O)F)c(C)c2C)cc1
InChIInChI=1S/C27H27FO5S/c1-16-18(3)27(34(28,30)31)19(4)17(2)26(16)24(20-7-11-22(32-5)12-8-20)15-25(29)21-9-13-23(33-6)14-10-21/h7-15H,1-6H3/b24-15-
InChIKeyKSSPYMGSDFRMPD-IWIPYMOSSA-N
XLogP5.91
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.57
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1,3-bis(4-methoxyphenyl)-3-oxoprop-1-enyl]-2,3,5,6-tetramethylbenzenesulfonyl fluoride?
The IUPAC name of 4-[(Z)-1,3-bis(4-methoxyphenyl)-3-oxoprop-1-enyl]-2,3,5,6-tetramethylbenzenesulfonyl fluoride (CID 122234226) is 4-[(Z)-1,3-bis(4-methoxyphenyl)-3-oxoprop-1-enyl]-2,3,5,6-tetramethylbenzenesulfonyl fluoride.
What is the SMILES notation for 4-[(Z)-1,3-bis(4-methoxyphenyl)-3-oxoprop-1-enyl]-2,3,5,6-tetramethylbenzenesulfonyl fluoride?
The canonical SMILES for 4-[(Z)-1,3-bis(4-methoxyphenyl)-3-oxoprop-1-enyl]-2,3,5,6-tetramethylbenzenesulfonyl fluoride is COc1ccc(C(=O)/C=C(/c2ccc(OC)cc2)c2c(C)c(C)c(S(=O)(=O)F)c(C)c2C)cc1.
What is the InChIKey of 4-[(Z)-1,3-bis(4-methoxyphenyl)-3-oxoprop-1-enyl]-2,3,5,6-tetramethylbenzenesulfonyl fluoride?
The InChIKey is KSSPYMGSDFRMPD-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H27FO5S/c1-16-18(3)27(34(28,30)31)19(4)17(2)26(16)24(20-7-11-22(32-5)12-8-20)15-25(29)21-9-13-23(33-6)14-10-21/h7-15H,1-6H3/b24-15-.
What are the key properties of 4-[(Z)-1,3-bis(4-methoxyphenyl)-3-oxoprop-1-enyl]-2,3,5,6-tetramethylbenzenesulfonyl fluoride?
4-[(Z)-1,3-bis(4-methoxyphenyl)-3-oxoprop-1-enyl]-2,3,5,6-tetramethylbenzenesulfonyl fluoride has a molecular weight of 482.57 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1,3-bis(4-methoxyphenyl)-3-oxoprop-1-enyl]-2,3,5,6-tetramethylbenzenesulfonyl fluoride is sourced from PubChem (CID 122234226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).