[4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylhex-1-en-2-yl]phenyl] acetate

C27H28O4S — CID 11178403

IUPAC[4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylhex-1-en-2-yl]phenyl] acetate
SMILESCCCC/C(=C(\c1ccccc1)c1ccc(S(C)(=O)=O)cc1)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C27H28O4S/c1-4-5-11-26(21-12-16-24(17-13-21)31-20(2)28)27(22-9-7-6-8-10-22)23-14-18-25(19-15-23)32(3,29)30/h6-10,12-19H,4-5,11H2,1-3H3/b27-26-
InChIKeyGSVYNSQUYAMYGY-RQZHXJHFSA-N
MW448.58 g/mol
LogP6.16
Rot. Bonds8

About [4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylhex-1-en-2-yl]phenyl] acetate

[4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylhex-1-en-2-yl]phenyl] acetate (PubChem CID 11178403) has the molecular formula C27H28O4S and a molecular weight of 448.58 g/mol. Its IUPAC name is [4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylhex-1-en-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylhex-1-en-2-yl]phenyl] acetate
PubChem CID11178403
Molecular FormulaC27H28O4S
Molecular Weight448.58 g/mol
Exact Mass448.17
IUPAC Name[4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylhex-1-en-2-yl]phenyl] acetate
SMILESCCCC/C(=C(\c1ccccc1)c1ccc(S(C)(=O)=O)cc1)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C27H28O4S/c1-4-5-11-26(21-12-16-24(17-13-21)31-20(2)28)27(22-9-7-6-8-10-22)23-14-18-25(19-15-23)32(3,29)30/h6-10,12-19H,4-5,11H2,1-3H3/b27-26-
InChIKeyGSVYNSQUYAMYGY-RQZHXJHFSA-N
XLogP6.16
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.58
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylhex-1-en-2-yl]phenyl] acetate?
The IUPAC name of [4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylhex-1-en-2-yl]phenyl] acetate (CID 11178403) is [4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylhex-1-en-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylhex-1-en-2-yl]phenyl] acetate?
The canonical SMILES for [4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylhex-1-en-2-yl]phenyl] acetate is CCCC/C(=C(\c1ccccc1)c1ccc(S(C)(=O)=O)cc1)c1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylhex-1-en-2-yl]phenyl] acetate?
The InChIKey is GSVYNSQUYAMYGY-RQZHXJHFSA-N. The full InChI is InChI=1S/C27H28O4S/c1-4-5-11-26(21-12-16-24(17-13-21)31-20(2)28)27(22-9-7-6-8-10-22)23-14-18-25(19-15-23)32(3,29)30/h6-10,12-19H,4-5,11H2,1-3H3/b27-26-.
What are the key properties of [4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylhex-1-en-2-yl]phenyl] acetate?
[4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylhex-1-en-2-yl]phenyl] acetate has a molecular weight of 448.58 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylhex-1-en-2-yl]phenyl] acetate is sourced from PubChem (CID 11178403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).