CID 15288394

C23H20FNO5S — CID 15288394

IUPAC—
SMILESCc1cccc(C)c1OC(=O)c1c2ccccc2[n+](C)c2ccccc12.O=S(=O)([O-])F
InChIInChI=1S/C23H20NO2.FHO3S/c1-15-9-8-10-16(2)22(15)26-23(25)21-17-11-4-6-13-19(17)24(3)20-14-7-5-12-18(20)21;1-5(2,3)4/h4-14H,1-3H3;(H,2,3,4)/q+1;/p-1
InChIKeyVWCKSSIZDYXCRS-UHFFFAOYSA-M
MW441.48 g/mol
LogP4.07
Rot. Bonds2

About CID 15288394

CID 15288394 (PubChem CID 15288394) has the molecular formula C23H20FNO5S and a molecular weight of 441.48 g/mol.

Molecular Properties

Compound NameCID 15288394
PubChem CID15288394
Molecular FormulaC23H20FNO5S
Molecular Weight441.48 g/mol
Exact Mass441.10
IUPAC Name—
SMILESCc1cccc(C)c1OC(=O)c1c2ccccc2[n+](C)c2ccccc12.O=S(=O)([O-])F
InChIInChI=1S/C23H20NO2.FHO3S/c1-15-9-8-10-16(2)22(15)26-23(25)21-17-11-4-6-13-19(17)24(3)20-14-7-5-12-18(20)21;1-5(2,3)4/h4-14H,1-3H3;(H,2,3,4)/q+1;/p-1
InChIKeyVWCKSSIZDYXCRS-UHFFFAOYSA-M
XLogP4.07
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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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Related Compounds

O-(2,6-dimethylphenyl) 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate
CID 22402892
CID 15229707
CID 15229707
(2,4,6-trichlorophenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
CID 18923170
methyl 10-methylacridin-10-ium-9-carboxylate;methyl sulfate
CID 12813998
[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
CID 139025619
(4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 162192051
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 14855202
(4-chlorophenyl) 10-methylacridin-10-ium-9-carboxylate
CID 4090268
disodium;[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-methylacridin-10-ium-2-yl] phosphate
CID 21043525
2-[9-(2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate
CID 15250604
(2-ethylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 102474340
disodium;[4-(10-methylacridin-10-ium-9-carbonyl)oxyphenyl] phosphate
CID 21043493

Frequently Asked Questions

What is the IUPAC name of CID 15288394?
The IUPAC name of CID 15288394 (CID 15288394) is not available.
What is the SMILES notation for CID 15288394?
The canonical SMILES for CID 15288394 is Cc1cccc(C)c1OC(=O)c1c2ccccc2[n+](C)c2ccccc12.O=S(=O)([O-])F.
What is the InChIKey of CID 15288394?
The InChIKey is VWCKSSIZDYXCRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H20NO2.FHO3S/c1-15-9-8-10-16(2)22(15)26-23(25)21-17-11-4-6-13-19(17)24(3)20-14-7-5-12-18(20)21;1-5(2,3)4/h4-14H,1-3H3;(H,2,3,4)/q+1;/p-1.
What are the key properties of CID 15288394?
CID 15288394 has a molecular weight of 441.48 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 15288394 is sourced from PubChem (CID 15288394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).