(S)-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-en-1-yl 4-methylbenzenesulfonate

C19H22F2O4S — CID 168720281

IUPAC[2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enyl] 4-methylbenzenesulfonate
SMILESCC1=CC[C@@H](CC1=O)C(=C)CC(COS(=O)(=O)C2=CC=C(C=C2)C)(F)F
InChIInChI=1S/C19H22F2O4S/c1-13-4-8-17(9-5-13)26(23,24)25-12-19(20,21)11-15(3)16-7-6-14(2)18(22)10-16/h4-6,8-9,16H,3,7,10-12H2,1-2H3/t16-/m0/s1
InChIKeyOJLUFAPMYXDPCL-INIZCTEOSA-N
MW384.40 g/mol
LogP4.30
Rot. Bonds7

About (S)-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-en-1-yl 4-methylbenzenesulfonate

(S)-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-en-1-yl 4-methylbenzenesulfonate (PubChem CID 168720281) has the molecular formula C19H22F2O4S and a molecular weight of 384.40 g/mol. Its IUPAC name is [2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(S)-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-en-1-yl 4-methylbenzenesulfonate
PubChem CID168720281
Molecular FormulaC19H22F2O4S
Molecular Weight384.40 g/mol
Exact Mass384.12
IUPAC Name[2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enyl] 4-methylbenzenesulfonate
SMILESCC1=CC[C@@H](CC1=O)C(=C)CC(COS(=O)(=O)C2=CC=C(C=C2)C)(F)F
InChIInChI=1S/C19H22F2O4S/c1-13-4-8-17(9-5-13)26(23,24)25-12-19(20,21)11-15(3)16-7-6-14(2)18(22)10-16/h4-6,8-9,16H,3,7,10-12H2,1-2H3/t16-/m0/s1
InChIKeyOJLUFAPMYXDPCL-INIZCTEOSA-N
XLogP4.30
TPSA68.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity668

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (S)-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-en-1-yl 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

2-(4-Fluorophenyl)-2-oxoethyl 4-methylbenzenesulfonate
CID 10686233
(11,11,11-Trifluoro-8-oxoundecyl) 4-methylbenzenesulfonate
CID 90276509
(4-Oxocyclohexyl)methyl 4-methylbenzenesulfonate
CID 287433
[(2R)-1-oxo-1-[3-(trifluoromethyl)phenyl]propan-2-yl] 4-methylbenzenesulfonate
CID 16126431
[1-Oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl] 4-methylbenzenesulfonate
CID 16220474
4-Oxotridecan-3-yl 4-methylbenzenesulfonate
CID 44216788
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate
CID 71534590
(11,11,11-Trifluoro-9-oxoundecyl) 4-methylbenzenesulfonate
CID 135066525
(5,5,5-Trifluoro-4-oxopentyl) 4-methylbenzenesulfonate
CID 138965856
[2-Oxo-2-[4-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate
CID 139248913
(4-Fluoro-7-oxooctyl) 4-methylbenzenesulfonate
CID 154713613
Ethyl 2-acetyl-4-fluoro-7-(4-methylphenyl)sulfonyloxyheptanoate
CID 154714998

Frequently Asked Questions

What is the IUPAC name of (S)-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-en-1-yl 4-methylbenzenesulfonate?
The IUPAC name of (S)-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-en-1-yl 4-methylbenzenesulfonate (CID 168720281) is [2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for (S)-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-en-1-yl 4-methylbenzenesulfonate?
The canonical SMILES for (S)-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-en-1-yl 4-methylbenzenesulfonate is CC1=CC[C@@H](CC1=O)C(=C)CC(COS(=O)(=O)C2=CC=C(C=C2)C)(F)F.
What is the InChIKey of (S)-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-en-1-yl 4-methylbenzenesulfonate?
The InChIKey is OJLUFAPMYXDPCL-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22F2O4S/c1-13-4-8-17(9-5-13)26(23,24)25-12-19(20,21)11-15(3)16-7-6-14(2)18(22)10-16/h4-6,8-9,16H,3,7,10-12H2,1-2H3/t16-/m0/s1.
What are the key properties of (S)-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-en-1-yl 4-methylbenzenesulfonate?
(S)-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-en-1-yl 4-methylbenzenesulfonate has a molecular weight of 384.40 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-en-1-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 168720281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).