2-[5-(4-chlorophenyl)spiro[2.4]hept-5-en-6-yl]-5-methylsulfonylpyridine

C19H18ClNO2S — CID 18934071

IUPAC2-[5-(4-chlorophenyl)spiro[2.4]hept-5-en-6-yl]-5-methylsulfonylpyridine
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)cc3)CC3(CC3)C2)nc1
InChIInChI=1S/C19H18ClNO2S/c1-24(22,23)15-6-7-18(21-12-15)17-11-19(8-9-19)10-16(17)13-2-4-14(20)5-3-13/h2-7,12H,8-11H2,1H3
InChIKeyWBFJMLNAUPTPBB-UHFFFAOYSA-N
MW359.88 g/mol
LogP4.62
Rot. Bonds3

About 2-[5-(4-chlorophenyl)spiro[2.4]hept-5-en-6-yl]-5-methylsulfonylpyridine

2-[5-(4-chlorophenyl)spiro[2.4]hept-5-en-6-yl]-5-methylsulfonylpyridine (PubChem CID 18934071) has the molecular formula C19H18ClNO2S and a molecular weight of 359.88 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)spiro[2.4]hept-5-en-6-yl]-5-methylsulfonylpyridine.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)spiro[2.4]hept-5-en-6-yl]-5-methylsulfonylpyridine
PubChem CID18934071
Molecular FormulaC19H18ClNO2S
Molecular Weight359.88 g/mol
Exact Mass359.07
IUPAC Name2-[5-(4-chlorophenyl)spiro[2.4]hept-5-en-6-yl]-5-methylsulfonylpyridine
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)cc3)CC3(CC3)C2)nc1
InChIInChI=1S/C19H18ClNO2S/c1-24(22,23)15-6-7-18(21-12-15)17-11-19(8-9-19)10-16(17)13-2-4-14(20)5-3-13/h2-7,12H,8-11H2,1H3
InChIKeyWBFJMLNAUPTPBB-UHFFFAOYSA-N
XLogP4.62
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)spiro[2.4]hept-5-en-6-yl]-5-methylsulfonylpyridine?
The IUPAC name of 2-[5-(4-chlorophenyl)spiro[2.4]hept-5-en-6-yl]-5-methylsulfonylpyridine (CID 18934071) is 2-[5-(4-chlorophenyl)spiro[2.4]hept-5-en-6-yl]-5-methylsulfonylpyridine.
What is the SMILES notation for 2-[5-(4-chlorophenyl)spiro[2.4]hept-5-en-6-yl]-5-methylsulfonylpyridine?
The canonical SMILES for 2-[5-(4-chlorophenyl)spiro[2.4]hept-5-en-6-yl]-5-methylsulfonylpyridine is CS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)cc3)CC3(CC3)C2)nc1.
What is the InChIKey of 2-[5-(4-chlorophenyl)spiro[2.4]hept-5-en-6-yl]-5-methylsulfonylpyridine?
The InChIKey is WBFJMLNAUPTPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO2S/c1-24(22,23)15-6-7-18(21-12-15)17-11-19(8-9-19)10-16(17)13-2-4-14(20)5-3-13/h2-7,12H,8-11H2,1H3.
What are the key properties of 2-[5-(4-chlorophenyl)spiro[2.4]hept-5-en-6-yl]-5-methylsulfonylpyridine?
2-[5-(4-chlorophenyl)spiro[2.4]hept-5-en-6-yl]-5-methylsulfonylpyridine has a molecular weight of 359.88 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)spiro[2.4]hept-5-en-6-yl]-5-methylsulfonylpyridine is sourced from PubChem (CID 18934071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).