5-(3,5-dichloro-4-methoxycyclohexyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene

C21H26Cl2O3S — CID 59981648

IUPAC5-(3,5-dichloro-4-methoxycyclohexyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
SMILESCOC1C(Cl)CC(C2=C(c3ccc(S(C)(=O)=O)cc3)CC3(CC3)C2)CC1Cl
InChIInChI=1S/C21H26Cl2O3S/c1-26-20-18(22)9-14(10-19(20)23)17-12-21(7-8-21)11-16(17)13-3-5-15(6-4-13)27(2,24)25/h3-6,14,18-20H,7-12H2,1-2H3
InChIKeyFPBAGQKJCDOCQR-UHFFFAOYSA-N
MW429.41 g/mol
LogP5.06
Rot. Bonds4

About 5-(3,5-dichloro-4-methoxycyclohexyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene

5-(3,5-dichloro-4-methoxycyclohexyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene (PubChem CID 59981648) has the molecular formula C21H26Cl2O3S and a molecular weight of 429.41 g/mol. Its IUPAC name is 5-(3,5-dichloro-4-methoxycyclohexyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene.

Molecular Properties

Compound Name5-(3,5-dichloro-4-methoxycyclohexyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
PubChem CID59981648
Molecular FormulaC21H26Cl2O3S
Molecular Weight429.41 g/mol
Exact Mass428.10
IUPAC Name5-(3,5-dichloro-4-methoxycyclohexyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
SMILESCOC1C(Cl)CC(C2=C(c3ccc(S(C)(=O)=O)cc3)CC3(CC3)C2)CC1Cl
InChIInChI=1S/C21H26Cl2O3S/c1-26-20-18(22)9-14(10-19(20)23)17-12-21(7-8-21)11-16(17)13-3-5-15(6-4-13)27(2,24)25/h3-6,14,18-20H,7-12H2,1-2H3
InChIKeyFPBAGQKJCDOCQR-UHFFFAOYSA-N
XLogP5.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.41
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichloro-4-methoxycyclohexyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
The IUPAC name of 5-(3,5-dichloro-4-methoxycyclohexyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene (CID 59981648) is 5-(3,5-dichloro-4-methoxycyclohexyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene.
What is the SMILES notation for 5-(3,5-dichloro-4-methoxycyclohexyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
The canonical SMILES for 5-(3,5-dichloro-4-methoxycyclohexyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene is COC1C(Cl)CC(C2=C(c3ccc(S(C)(=O)=O)cc3)CC3(CC3)C2)CC1Cl.
What is the InChIKey of 5-(3,5-dichloro-4-methoxycyclohexyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
The InChIKey is FPBAGQKJCDOCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2O3S/c1-26-20-18(22)9-14(10-19(20)23)17-12-21(7-8-21)11-16(17)13-3-5-15(6-4-13)27(2,24)25/h3-6,14,18-20H,7-12H2,1-2H3.
What are the key properties of 5-(3,5-dichloro-4-methoxycyclohexyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
5-(3,5-dichloro-4-methoxycyclohexyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene has a molecular weight of 429.41 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichloro-4-methoxycyclohexyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene is sourced from PubChem (CID 59981648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).