CID 173115969

C23H19FN2O7S — CID 173115969

IUPAC—
SMILESCc1ccc2c(C(=O)O)c3c(-c4ccccc4)c(C)cc([N+](=O)[O-])c3[n+](C)c2c1.O=S(=O)([O-])F
InChIInChI=1S/C23H18N2O4.FHO3S/c1-13-9-10-16-17(11-13)24(3)22-18(25(28)29)12-14(2)19(15-7-5-4-6-8-15)21(22)20(16)23(26)27;1-5(2,3)4/h4-12H,1-3H3;(H,2,3,4)
InChIKeySBSUYHSIBFFDGQ-UHFFFAOYSA-N
MW486.48 g/mol
LogP4.12
Rot. Bonds3

About CID 173115969

CID 173115969 (PubChem CID 173115969) has the molecular formula C23H19FN2O7S and a molecular weight of 486.48 g/mol.

Molecular Properties

Compound NameCID 173115969
PubChem CID173115969
Molecular FormulaC23H19FN2O7S
Molecular Weight486.48 g/mol
Exact Mass486.09
IUPAC Name—
SMILESCc1ccc2c(C(=O)O)c3c(-c4ccccc4)c(C)cc([N+](=O)[O-])c3[n+](C)c2c1.O=S(=O)([O-])F
InChIInChI=1S/C23H18N2O4.FHO3S/c1-13-9-10-16-17(11-13)24(3)22-18(25(28)29)12-14(2)19(15-7-5-4-6-8-15)21(22)20(16)23(26)27;1-5(2,3)4/h4-12H,1-3H3;(H,2,3,4)
InChIKeySBSUYHSIBFFDGQ-UHFFFAOYSA-N
XLogP4.12
TPSA141.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173115969?
The IUPAC name of CID 173115969 (CID 173115969) is not available.
What is the SMILES notation for CID 173115969?
The canonical SMILES for CID 173115969 is Cc1ccc2c(C(=O)O)c3c(-c4ccccc4)c(C)cc([N+](=O)[O-])c3[n+](C)c2c1.O=S(=O)([O-])F.
What is the InChIKey of CID 173115969?
The InChIKey is SBSUYHSIBFFDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4.FHO3S/c1-13-9-10-16-17(11-13)24(3)22-18(25(28)29)12-14(2)19(15-7-5-4-6-8-15)21(22)20(16)23(26)27;1-5(2,3)4/h4-12H,1-3H3;(H,2,3,4).
What are the key properties of CID 173115969?
CID 173115969 has a molecular weight of 486.48 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173115969 is sourced from PubChem (CID 173115969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).