CID 87590987

C28H21FN2O9S — CID 87590987

IUPAC—
SMILESC[n+]1c2ccccc2c(C(=O)O)c2c(-c3ccc(CC(=C=O)ON4C(=O)CCC4=O)cc3)cccc21.O=S(=O)([O-])F
InChIInChI=1S/C28H20N2O6.FHO3S/c1-29-22-7-3-2-5-21(22)27(28(34)35)26-20(6-4-8-23(26)29)18-11-9-17(10-12-18)15-19(16-31)36-30-24(32)13-14-25(30)33;1-5(2,3)4/h2-12H,13-15H2,1H3;(H,2,3,4)
InChIKeyMHXIHONYIKVMMT-UHFFFAOYSA-N
MW580.55 g/mol
LogP2.94
Rot. Bonds6

About CID 87590987

CID 87590987 (PubChem CID 87590987) has the molecular formula C28H21FN2O9S and a molecular weight of 580.55 g/mol.

Molecular Properties

Compound NameCID 87590987
PubChem CID87590987
Molecular FormulaC28H21FN2O9S
Molecular Weight580.55 g/mol
Exact Mass580.10
IUPAC Name—
SMILESC[n+]1c2ccccc2c(C(=O)O)c2c(-c3ccc(CC(=C=O)ON4C(=O)CCC4=O)cc3)cccc21.O=S(=O)([O-])F
InChIInChI=1S/C28H20N2O6.FHO3S/c1-29-22-7-3-2-5-21(22)27(28(34)35)26-20(6-4-8-23(26)29)18-11-9-17(10-12-18)15-19(16-31)36-30-24(32)13-14-25(30)33;1-5(2,3)4/h2-12H,13-15H2,1H3;(H,2,3,4)
InChIKeyMHXIHONYIKVMMT-UHFFFAOYSA-N
XLogP2.94
TPSA162.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.55
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87590987?
The IUPAC name of CID 87590987 (CID 87590987) is not available.
What is the SMILES notation for CID 87590987?
The canonical SMILES for CID 87590987 is C[n+]1c2ccccc2c(C(=O)O)c2c(-c3ccc(CC(=C=O)ON4C(=O)CCC4=O)cc3)cccc21.O=S(=O)([O-])F.
What is the InChIKey of CID 87590987?
The InChIKey is MHXIHONYIKVMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O6.FHO3S/c1-29-22-7-3-2-5-21(22)27(28(34)35)26-20(6-4-8-23(26)29)18-11-9-17(10-12-18)15-19(16-31)36-30-24(32)13-14-25(30)33;1-5(2,3)4/h2-12H,13-15H2,1H3;(H,2,3,4).
What are the key properties of CID 87590987?
CID 87590987 has a molecular weight of 580.55 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87590987 is sourced from PubChem (CID 87590987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).