ethane-1,2-disulfonic acid;2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol

C30H34FNO10S2 — CID 87054999

About ethane-1,2-disulfonic acid;2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol

ethane-1,2-disulfonic acid;2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol (PubChem CID 87054999) has the molecular formula C30H34FNO10S2 and a molecular weight of 651.73 g/mol. Its IUPAC name is ethane-1,2-disulfonic acid;2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol.

Molecular Properties

• Compound Name: ethane-1,2-disulfonic acid;2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
• PubChem CID: 87054999
• Molecular Formula: C30H34FNO10S2
• Molecular Weight: 651.73 g/mol
• Exact Mass: 651.16
• IUPAC Name: ethane-1,2-disulfonic acid;2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
• SMILES: CC1=C(c2cccc(O)c2)C(c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21.O=S(=O)(O)CCS(=O)(=O)O
• InChI: InChI=1S/C28H28FNO4.C2H6O6S2/c1-18-25-14-23(32)7-10-26(25)34-28(27(18)21-3-2-4-22(31)13-21)20-5-8-24(9-6-20)33-12-11-30-16-19(15-29)17-30;3-9(4,5)1-2-10(6,7)8/h2-10,13-14,19,28,31-32H,11-12,15-17H2,1H3;1-2H2,(H,3,4,5)(H,6,7,8)
• InChIKey: DJSYTNWPYJAMOH-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 170.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.73
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-disulfonic acid;2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol?

The IUPAC name of ethane-1,2-disulfonic acid;2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol (CID 87054999) is ethane-1,2-disulfonic acid;2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol.

What is the SMILES notation for ethane-1,2-disulfonic acid;2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol?

The canonical SMILES for ethane-1,2-disulfonic acid;2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol is CC1=C(c2cccc(O)c2)C(c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21.O=S(=O)(O)CCS(=O)(=O)O.

What is the InChIKey of ethane-1,2-disulfonic acid;2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol?

The InChIKey is DJSYTNWPYJAMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO4.C2H6O6S2/c1-18-25-14-23(32)7-10-26(25)34-28(27(18)21-3-2-4-22(31)13-21)20-5-8-24(9-6-20)33-12-11-30-16-19(15-29)17-30;3-9(4,5)1-2-10(6,7)8/h2-10,13-14,19,28,31-32H,11-12,15-17H2,1H3;1-2H2,(H,3,4,5)(H,6,7,8).

What are the key properties of ethane-1,2-disulfonic acid;2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol?

ethane-1,2-disulfonic acid;2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol has a molecular weight of 651.73 g/mol, XLogP of 4.20, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane-1,2-disulfonic acid;2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol is sourced from PubChem (CID 87054999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).