2-chloro-1-methoxy-4-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-methoxy-2-phenyl-4-propan-2-ylbenzene;1-(2-methyl-4-propan-2-ylphenyl)cyclopentan-1-ol;4-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine;2-methylsulfonyl-1,4-di(propan-2-yl)benzene

C79H109ClFNO8S2 — CID 158681008

About 2-chloro-1-methoxy-4-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-methoxy-2-phenyl-4-propan-2-ylbenzene;1-(2-methyl-4-propan-2-ylphenyl)cyclopentan-1-ol;4-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine;2-methylsulfonyl-1,4-di(propan-2-yl)benzene

2-chloro-1-methoxy-4-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-methoxy-2-phenyl-4-propan-2-ylbenzene;1-(2-methyl-4-propan-2-ylphenyl)cyclopentan-1-ol;4-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine;2-methylsulfonyl-1,4-di(propan-2-yl)benzene (PubChem CID 158681008) has the molecular formula C79H109ClFNO8S2 and a molecular weight of 1319.32 g/mol. Its IUPAC name is 2-chloro-1-methoxy-4-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-methoxy-2-phenyl-4-propan-2-ylbenzene;1-(2-methyl-4-propan-2-ylphenyl)cyclopentan-1-ol;4-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine;2-methylsulfonyl-1,4-di(propan-2-yl)benzene.

Molecular Properties

• Compound Name: 2-chloro-1-methoxy-4-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-methoxy-2-phenyl-4-propan-2-ylbenzene;1-(2-methyl-4-propan-2-ylphenyl)cyclopentan-1-ol;4-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine;2-methylsulfonyl-1,4-di(propan-2-yl)benzene
• PubChem CID: 158681008
• Molecular Formula: C79H109ClFNO8S2
• Molecular Weight: 1319.32 g/mol
• Exact Mass: 1317.73
• IUPAC Name: 2-chloro-1-methoxy-4-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-methoxy-2-phenyl-4-propan-2-ylbenzene;1-(2-methyl-4-propan-2-ylphenyl)cyclopentan-1-ol;4-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine;2-methylsulfonyl-1,4-di(propan-2-yl)benzene
• SMILES: CC(C)c1ccc(C(C)C)c(S(C)(=O)=O)c1.CC1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1.COc1ccc(C(C)C)cc1-c1ccccc1.COc1ccc(C(C)C)cc1Cl.COc1ccc(C(C)C)cc1F.Cc1cc(C(C)C)ccc1C1(O)CCCC1
• InChI: InChI=1S/C16H18O.C15H23NO2S.C15H22O.C13H20O2S.C10H13ClO.C10H13FO/c1-12(2)14-9-10-16(17-3)15(11-14)13-7-5-4-6-8-13;1-12(2)14-4-6-15(7-5-14)19(17,18)16-10-8-13(3)9-11-16;1-11(2)13-6-7-14(12(3)10-13)15(16)8-4-5-9-15;1-9(2)11-6-7-12(10(3)4)13(8-11)16(5,14)15;2*1-7(2)8-4-5-10(12-3)9(11)6-8/h4-12H,1-3H3;4-7,12-13H,8-11H2,1-3H3;6-7,10-11,16H,4-5,8-9H2,1-3H3;6-10H,1-5H3;2*4-7H,1-3H3
• InChIKey: IFCXUFLLJLGLEZ-UHFFFAOYSA-N
• XLogP: 21.36
• TPSA: 119.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1319.32
LogP ≤ 5	21.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methoxy-4-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-methoxy-2-phenyl-4-propan-2-ylbenzene;1-(2-methyl-4-propan-2-ylphenyl)cyclopentan-1-ol;4-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine;2-methylsulfonyl-1,4-di(propan-2-yl)benzene?

The IUPAC name of 2-chloro-1-methoxy-4-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-methoxy-2-phenyl-4-propan-2-ylbenzene;1-(2-methyl-4-propan-2-ylphenyl)cyclopentan-1-ol;4-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine;2-methylsulfonyl-1,4-di(propan-2-yl)benzene (CID 158681008) is 2-chloro-1-methoxy-4-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-methoxy-2-phenyl-4-propan-2-ylbenzene;1-(2-methyl-4-propan-2-ylphenyl)cyclopentan-1-ol;4-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine;2-methylsulfonyl-1,4-di(propan-2-yl)benzene.

What is the SMILES notation for 2-chloro-1-methoxy-4-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-methoxy-2-phenyl-4-propan-2-ylbenzene;1-(2-methyl-4-propan-2-ylphenyl)cyclopentan-1-ol;4-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine;2-methylsulfonyl-1,4-di(propan-2-yl)benzene?

The canonical SMILES for 2-chloro-1-methoxy-4-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-methoxy-2-phenyl-4-propan-2-ylbenzene;1-(2-methyl-4-propan-2-ylphenyl)cyclopentan-1-ol;4-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine;2-methylsulfonyl-1,4-di(propan-2-yl)benzene is CC(C)c1ccc(C(C)C)c(S(C)(=O)=O)c1.CC1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1.COc1ccc(C(C)C)cc1-c1ccccc1.COc1ccc(C(C)C)cc1Cl.COc1ccc(C(C)C)cc1F.Cc1cc(C(C)C)ccc1C1(O)CCCC1.

What is the InChIKey of 2-chloro-1-methoxy-4-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-methoxy-2-phenyl-4-propan-2-ylbenzene;1-(2-methyl-4-propan-2-ylphenyl)cyclopentan-1-ol;4-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine;2-methylsulfonyl-1,4-di(propan-2-yl)benzene?

The InChIKey is IFCXUFLLJLGLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O.C15H23NO2S.C15H22O.C13H20O2S.C10H13ClO.C10H13FO/c1-12(2)14-9-10-16(17-3)15(11-14)13-7-5-4-6-8-13;1-12(2)14-4-6-15(7-5-14)19(17,18)16-10-8-13(3)9-11-16;1-11(2)13-6-7-14(12(3)10-13)15(16)8-4-5-9-15;1-9(2)11-6-7-12(10(3)4)13(8-11)16(5,14)15;2*1-7(2)8-4-5-10(12-3)9(11)6-8/h4-12H,1-3H3;4-7,12-13H,8-11H2,1-3H3;6-7,10-11,16H,4-5,8-9H2,1-3H3;6-10H,1-5H3;2*4-7H,1-3H3.

What are the key properties of 2-chloro-1-methoxy-4-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-methoxy-2-phenyl-4-propan-2-ylbenzene;1-(2-methyl-4-propan-2-ylphenyl)cyclopentan-1-ol;4-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine;2-methylsulfonyl-1,4-di(propan-2-yl)benzene?

2-chloro-1-methoxy-4-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-methoxy-2-phenyl-4-propan-2-ylbenzene;1-(2-methyl-4-propan-2-ylphenyl)cyclopentan-1-ol;4-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine;2-methylsulfonyl-1,4-di(propan-2-yl)benzene has a molecular weight of 1319.32 g/mol, XLogP of 21.36, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-methoxy-4-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-methoxy-2-phenyl-4-propan-2-ylbenzene;1-(2-methyl-4-propan-2-ylphenyl)cyclopentan-1-ol;4-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine;2-methylsulfonyl-1,4-di(propan-2-yl)benzene is sourced from PubChem (CID 158681008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).