bis(2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid);ethane-1,2-disulfonic acid

C72H78Cl2N2O12S4 — CID 25256723

About bis(2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid);ethane-1,2-disulfonic acid

bis(2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid);ethane-1,2-disulfonic acid (PubChem CID 25256723) has the molecular formula C72H78Cl2N2O12S4 and a molecular weight of 1362.59 g/mol. Its IUPAC name is bis(2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid);ethane-1,2-disulfonic acid.

Molecular Properties

• Compound Name: bis(2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid);ethane-1,2-disulfonic acid
• PubChem CID: 25256723
• Molecular Formula: C72H78Cl2N2O12S4
• Molecular Weight: 1362.59 g/mol
• Exact Mass: 1360.38
• IUPAC Name: bis(2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid);ethane-1,2-disulfonic acid
• SMILES: CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.O=S(=O)(O)CCS(=O)(=O)O
• InChI: InChI=1S/2C35H36ClNO3S.C2H6O6S2/c2*1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29;3-9(4,5)1-2-10(6,7)8/h2*3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);1-2H2,(H,3,4,5)(H,6,7,8)/b2*15-10+;/t2*32-;/m11./s1
• InChIKey: RGZFJJUTKGOLMC-RFWKUFTISA-N
• XLogP: 16.66
• TPSA: 249.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1362.59
LogP ≤ 5	16.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid);ethane-1,2-disulfonic acid?

The IUPAC name of bis(2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid);ethane-1,2-disulfonic acid (CID 25256723) is bis(2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid);ethane-1,2-disulfonic acid.

What is the SMILES notation for bis(2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid);ethane-1,2-disulfonic acid?

The canonical SMILES for bis(2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid);ethane-1,2-disulfonic acid is CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.O=S(=O)(O)CCS(=O)(=O)O.

What is the InChIKey of bis(2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid);ethane-1,2-disulfonic acid?

The InChIKey is RGZFJJUTKGOLMC-RFWKUFTISA-N. The full InChI is InChI=1S/2C35H36ClNO3S.C2H6O6S2/c2*1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29;3-9(4,5)1-2-10(6,7)8/h2*3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);1-2H2,(H,3,4,5)(H,6,7,8)/b2*15-10+;/t2*32-;/m11./s1.

What are the key properties of bis(2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid);ethane-1,2-disulfonic acid?

bis(2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid);ethane-1,2-disulfonic acid has a molecular weight of 1362.59 g/mol, XLogP of 16.66, 27 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid);ethane-1,2-disulfonic acid is sourced from PubChem (CID 25256723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).