CID 87722610

C22H18FNO5S — CID 87722610

IUPAC—
SMILESCCc1cccc2[nH+]c3ccccc3c(C(=O)Oc3ccccc3)c12.O=S(=O)([O-])F
InChIInChI=1S/C22H17NO2.FHO3S/c1-2-15-9-8-14-19-20(15)21(17-12-6-7-13-18(17)23-19)22(24)25-16-10-4-3-5-11-16;1-5(2,3)4/h3-14H,2H2,1H3;(H,2,3,4)
InChIKeyCKFVRIPUCKCRRE-UHFFFAOYSA-N
MW427.45 g/mol
LogP4.00
Rot. Bonds3

About CID 87722610

CID 87722610 (PubChem CID 87722610) has the molecular formula C22H18FNO5S and a molecular weight of 427.45 g/mol.

Molecular Properties

Compound NameCID 87722610
PubChem CID87722610
Molecular FormulaC22H18FNO5S
Molecular Weight427.45 g/mol
Exact Mass427.09
IUPAC Name—
SMILESCCc1cccc2[nH+]c3ccccc3c(C(=O)Oc3ccccc3)c12.O=S(=O)([O-])F
InChIInChI=1S/C22H17NO2.FHO3S/c1-2-15-9-8-14-19-20(15)21(17-12-6-7-13-18(17)23-19)22(24)25-16-10-4-3-5-11-16;1-5(2,3)4/h3-14H,2H2,1H3;(H,2,3,4)
InChIKeyCKFVRIPUCKCRRE-UHFFFAOYSA-N
XLogP4.00
TPSA97.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 87722610?
The IUPAC name of CID 87722610 (CID 87722610) is not available.
What is the SMILES notation for CID 87722610?
The canonical SMILES for CID 87722610 is CCc1cccc2[nH+]c3ccccc3c(C(=O)Oc3ccccc3)c12.O=S(=O)([O-])F.
What is the InChIKey of CID 87722610?
The InChIKey is CKFVRIPUCKCRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO2.FHO3S/c1-2-15-9-8-14-19-20(15)21(17-12-6-7-13-18(17)23-19)22(24)25-16-10-4-3-5-11-16;1-5(2,3)4/h3-14H,2H2,1H3;(H,2,3,4).
What are the key properties of CID 87722610?
CID 87722610 has a molecular weight of 427.45 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87722610 is sourced from PubChem (CID 87722610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).