5-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene

C21H23ClO3S — CID 142958875

IUPAC5-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
SMILESCOC1CC=C(C2=C(c3ccc(S(C)(=O)=O)cc3)CC3(CC3)C2)C=C1Cl
InChIInChI=1S/C21H23ClO3S/c1-25-20-8-5-15(11-19(20)22)18-13-21(9-10-21)12-17(18)14-3-6-16(7-4-14)26(2,23)24/h3-7,11,20H,8-10,12-13H2,1-2H3
InChIKeyKIZOLHLNEQFGFE-UHFFFAOYSA-N
MW390.93 g/mol
LogP4.89
Rot. Bonds4

About 5-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene

5-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene (PubChem CID 142958875) has the molecular formula C21H23ClO3S and a molecular weight of 390.93 g/mol. Its IUPAC name is 5-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene.

Molecular Properties

Compound Name5-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
PubChem CID142958875
Molecular FormulaC21H23ClO3S
Molecular Weight390.93 g/mol
Exact Mass390.11
IUPAC Name5-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
SMILESCOC1CC=C(C2=C(c3ccc(S(C)(=O)=O)cc3)CC3(CC3)C2)C=C1Cl
InChIInChI=1S/C21H23ClO3S/c1-25-20-8-5-15(11-19(20)22)18-13-21(9-10-21)12-17(18)14-3-6-16(7-4-14)26(2,23)24/h3-7,11,20H,8-10,12-13H2,1-2H3
InChIKeyKIZOLHLNEQFGFE-UHFFFAOYSA-N
XLogP4.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.93
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
The IUPAC name of 5-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene (CID 142958875) is 5-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene.
What is the SMILES notation for 5-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
The canonical SMILES for 5-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene is COC1CC=C(C2=C(c3ccc(S(C)(=O)=O)cc3)CC3(CC3)C2)C=C1Cl.
What is the InChIKey of 5-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
The InChIKey is KIZOLHLNEQFGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO3S/c1-25-20-8-5-15(11-19(20)22)18-13-21(9-10-21)12-17(18)14-3-6-16(7-4-14)26(2,23)24/h3-7,11,20H,8-10,12-13H2,1-2H3.
What are the key properties of 5-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
5-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene has a molecular weight of 390.93 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene is sourced from PubChem (CID 142958875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).