CID 173116040

C23H19BrFNO5S — CID 173116040

IUPAC—
SMILESCc1ccc2c(C(=O)O)c3c(-c4ccccc4)c(C)cc(Br)c3[n+](C)c2c1.O=S(=O)([O-])F
InChIInChI=1S/C23H18BrNO2.FHO3S/c1-13-9-10-16-18(11-13)25(3)22-17(24)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)
InChIKeyKRIMRBCNKFQAON-UHFFFAOYSA-N
MW520.38 g/mol
LogP4.98
Rot. Bonds2

About CID 173116040

CID 173116040 (PubChem CID 173116040) has the molecular formula C23H19BrFNO5S and a molecular weight of 520.38 g/mol.

Molecular Properties

Compound NameCID 173116040
PubChem CID173116040
Molecular FormulaC23H19BrFNO5S
Molecular Weight520.38 g/mol
Exact Mass519.02
IUPAC Name—
SMILESCc1ccc2c(C(=O)O)c3c(-c4ccccc4)c(C)cc(Br)c3[n+](C)c2c1.O=S(=O)([O-])F
InChIInChI=1S/C23H18BrNO2.FHO3S/c1-13-9-10-16-18(11-13)25(3)22-17(24)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)
InChIKeyKRIMRBCNKFQAON-UHFFFAOYSA-N
XLogP4.98
TPSA98.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.38
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 173116040?
The IUPAC name of CID 173116040 (CID 173116040) is not available.
What is the SMILES notation for CID 173116040?
The canonical SMILES for CID 173116040 is Cc1ccc2c(C(=O)O)c3c(-c4ccccc4)c(C)cc(Br)c3[n+](C)c2c1.O=S(=O)([O-])F.
What is the InChIKey of CID 173116040?
The InChIKey is KRIMRBCNKFQAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrNO2.FHO3S/c1-13-9-10-16-18(11-13)25(3)22-17(24)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 173116040?
CID 173116040 has a molecular weight of 520.38 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173116040 is sourced from PubChem (CID 173116040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).