(Z,3S)-4-methyl-6-methylsulfonyl-3-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethoxy]-1-phenylhex-4-en-1-one

C22H21F5O4S — CID 10939712

IUPAC(Z,3S)-4-methyl-6-methylsulfonyl-3-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethoxy]-1-phenylhex-4-en-1-one
SMILESC/C(=C/CS(C)(=O)=O)[C@H](CC(=O)c1ccccc1)O[C@@H](C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H21F5O4S/c1-12(9-10-32(3,29)30)16(11-15(28)14-7-5-4-6-8-14)31-13(2)17-18(23)20(25)22(27)21(26)19(17)24/h4-9,13,16H,10-11H2,1-3H3/b12-9-/t13-,16-/m0/s1
InChIKeyAHQKBQMTTXGCMJ-UFDVIRIBSA-N
MW476.46 g/mol
LogP5.09
Rot. Bonds9

About (Z,3S)-4-methyl-6-methylsulfonyl-3-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethoxy]-1-phenylhex-4-en-1-one

(Z,3S)-4-methyl-6-methylsulfonyl-3-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethoxy]-1-phenylhex-4-en-1-one (PubChem CID 10939712) has the molecular formula C22H21F5O4S and a molecular weight of 476.46 g/mol. Its IUPAC name is (Z,3S)-4-methyl-6-methylsulfonyl-3-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethoxy]-1-phenylhex-4-en-1-one.

Molecular Properties

Compound Name(Z,3S)-4-methyl-6-methylsulfonyl-3-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethoxy]-1-phenylhex-4-en-1-one
PubChem CID10939712
Molecular FormulaC22H21F5O4S
Molecular Weight476.46 g/mol
Exact Mass476.11
IUPAC Name(Z,3S)-4-methyl-6-methylsulfonyl-3-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethoxy]-1-phenylhex-4-en-1-one
SMILESC/C(=C/CS(C)(=O)=O)[C@H](CC(=O)c1ccccc1)O[C@@H](C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H21F5O4S/c1-12(9-10-32(3,29)30)16(11-15(28)14-7-5-4-6-8-14)31-13(2)17-18(23)20(25)22(27)21(26)19(17)24/h4-9,13,16H,10-11H2,1-3H3/b12-9-/t13-,16-/m0/s1
InChIKeyAHQKBQMTTXGCMJ-UFDVIRIBSA-N
XLogP5.09
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.46
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,3S)-4-methyl-6-methylsulfonyl-3-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethoxy]-1-phenylhex-4-en-1-one?
The IUPAC name of (Z,3S)-4-methyl-6-methylsulfonyl-3-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethoxy]-1-phenylhex-4-en-1-one (CID 10939712) is (Z,3S)-4-methyl-6-methylsulfonyl-3-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethoxy]-1-phenylhex-4-en-1-one.
What is the SMILES notation for (Z,3S)-4-methyl-6-methylsulfonyl-3-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethoxy]-1-phenylhex-4-en-1-one?
The canonical SMILES for (Z,3S)-4-methyl-6-methylsulfonyl-3-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethoxy]-1-phenylhex-4-en-1-one is C/C(=C/CS(C)(=O)=O)[C@H](CC(=O)c1ccccc1)O[C@@H](C)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (Z,3S)-4-methyl-6-methylsulfonyl-3-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethoxy]-1-phenylhex-4-en-1-one?
The InChIKey is AHQKBQMTTXGCMJ-UFDVIRIBSA-N. The full InChI is InChI=1S/C22H21F5O4S/c1-12(9-10-32(3,29)30)16(11-15(28)14-7-5-4-6-8-14)31-13(2)17-18(23)20(25)22(27)21(26)19(17)24/h4-9,13,16H,10-11H2,1-3H3/b12-9-/t13-,16-/m0/s1.
What are the key properties of (Z,3S)-4-methyl-6-methylsulfonyl-3-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethoxy]-1-phenylhex-4-en-1-one?
(Z,3S)-4-methyl-6-methylsulfonyl-3-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethoxy]-1-phenylhex-4-en-1-one has a molecular weight of 476.46 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S)-4-methyl-6-methylsulfonyl-3-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethoxy]-1-phenylhex-4-en-1-one is sourced from PubChem (CID 10939712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).