[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate

C30H30ClNO4S — CID 173070906

About [(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate

[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate (PubChem CID 173070906) has the molecular formula C30H30ClNO4S and a molecular weight of 536.09 g/mol. Its IUPAC name is [(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate.

Molecular Properties

• Compound Name: [(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate
• PubChem CID: 173070906
• Molecular Formula: C30H30ClNO4S
• Molecular Weight: 536.09 g/mol
• Exact Mass: 535.16
• IUPAC Name: [(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate
• SMILES: CC(C)(O)c1cccc(CC[C@H](OS(C)(=O)=O)c2cccc(C=Cc3ccc4ccc(Cl)cc4n3)c2)c1
• InChI: InChI=1S/C30H30ClNO4S/c1-30(2,33)25-9-5-7-22(19-25)11-17-29(36-37(3,34)35)24-8-4-6-21(18-24)10-15-27-16-13-23-12-14-26(31)20-28(23)32-27/h4-10,12-16,18-20,29,33H,11,17H2,1-3H3/t29-/m0/s1
• InChIKey: QQJFJFAKNYPACH-LJAQVGFWSA-N
• XLogP: 6.94
• TPSA: 76.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.09
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate?

The IUPAC name of [(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate (CID 173070906) is [(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate.

What is the SMILES notation for [(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate?

The canonical SMILES for [(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate is CC(C)(O)c1cccc(CC[C@H](OS(C)(=O)=O)c2cccc(C=Cc3ccc4ccc(Cl)cc4n3)c2)c1.

What is the InChIKey of [(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate?

The InChIKey is QQJFJFAKNYPACH-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H30ClNO4S/c1-30(2,33)25-9-5-7-22(19-25)11-17-29(36-37(3,34)35)24-8-4-6-21(18-24)10-15-27-16-13-23-12-14-26(31)20-28(23)32-27/h4-10,12-16,18-20,29,33H,11,17H2,1-3H3/t29-/m0/s1.

What are the key properties of [(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate?

[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate has a molecular weight of 536.09 g/mol, XLogP of 6.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate is sourced from PubChem (CID 173070906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).