10-(carboxymethyl)-1-(2-chloronaphthalen-1-yl)acridin-10-ium-9-carboxylic acid;trifluoromethanesulfonate

C27H17ClF3NO7S — CID 173239809

IUPAC10-(carboxymethyl)-1-(2-chloronaphthalen-1-yl)acridin-10-ium-9-carboxylic acid;trifluoromethanesulfonate
SMILESO=C(O)C[n+]1c2ccccc2c(C(=O)O)c2c(-c3c(Cl)ccc4ccccc34)cccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C26H16ClNO4.CHF3O3S/c27-19-13-12-15-6-1-2-7-16(15)23(19)18-9-5-11-21-24(18)25(26(31)32)17-8-3-4-10-20(17)28(21)14-22(29)30;2-1(3,4)8(5,6)7/h1-13H,14H2,(H-,29,30,31,32);(H,5,6,7)
InChIKeyGPXRNOTVQOTLMV-UHFFFAOYSA-N
MW591.95 g/mol
LogP5.59
Rot. Bonds4

About 10-(carboxymethyl)-1-(2-chloronaphthalen-1-yl)acridin-10-ium-9-carboxylic acid;trifluoromethanesulfonate

10-(carboxymethyl)-1-(2-chloronaphthalen-1-yl)acridin-10-ium-9-carboxylic acid;trifluoromethanesulfonate (PubChem CID 173239809) has the molecular formula C27H17ClF3NO7S and a molecular weight of 591.95 g/mol. Its IUPAC name is 10-(carboxymethyl)-1-(2-chloronaphthalen-1-yl)acridin-10-ium-9-carboxylic acid;trifluoromethanesulfonate.

Molecular Properties

Compound Name10-(carboxymethyl)-1-(2-chloronaphthalen-1-yl)acridin-10-ium-9-carboxylic acid;trifluoromethanesulfonate
PubChem CID173239809
Molecular FormulaC27H17ClF3NO7S
Molecular Weight591.95 g/mol
Exact Mass591.04
IUPAC Name10-(carboxymethyl)-1-(2-chloronaphthalen-1-yl)acridin-10-ium-9-carboxylic acid;trifluoromethanesulfonate
SMILESO=C(O)C[n+]1c2ccccc2c(C(=O)O)c2c(-c3c(Cl)ccc4ccccc34)cccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C26H16ClNO4.CHF3O3S/c27-19-13-12-15-6-1-2-7-16(15)23(19)18-9-5-11-21-24(18)25(26(31)32)17-8-3-4-10-20(17)28(21)14-22(29)30;2-1(3,4)8(5,6)7/h1-13H,14H2,(H-,29,30,31,32);(H,5,6,7)
InChIKeyGPXRNOTVQOTLMV-UHFFFAOYSA-N
XLogP5.59
TPSA135.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.95
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-[9-(2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate
CID 15250604
2-[9-(4-fluoro-2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate
CID 23358385
benzo[k]fluoranthene-7,12-dicarboxylic acid
CID 170873622
(2,4,6-trichlorophenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
CID 18923170
2-(9-phenoxycarbonylacridin-10-ium-10-yl)acetic acid bromide
CID 19364939
8-[1-(8-carboxynaphthalen-1-yl)naphthalen-2-yl]naphthalene-1-carboxylic acid
CID 175733393
phenanthren-1-yl(diphenyl)sulfanium;trifluoromethanesulfonate
CID 18688732
(1-pyren-1-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 132538037
azane;4-naphthalen-1-ylbutan-2-one;osmium(2+);bis(trifluoromethanesulfonate)
CID 11767886
9-phenyl-10-prop-1-ynylacridin-10-ium;trifluoromethanesulfonate
CID 13416660
(2-hydroxynaphthalen-1-yl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158730785
dimethyl-[3-(8-naphthalen-1-ylnaphthalen-1-yl)phenyl]sulfanium;trifluoromethanesulfonate
CID 11049821

Frequently Asked Questions

What is the IUPAC name of 10-(carboxymethyl)-1-(2-chloronaphthalen-1-yl)acridin-10-ium-9-carboxylic acid;trifluoromethanesulfonate?
The IUPAC name of 10-(carboxymethyl)-1-(2-chloronaphthalen-1-yl)acridin-10-ium-9-carboxylic acid;trifluoromethanesulfonate (CID 173239809) is 10-(carboxymethyl)-1-(2-chloronaphthalen-1-yl)acridin-10-ium-9-carboxylic acid;trifluoromethanesulfonate.
What is the SMILES notation for 10-(carboxymethyl)-1-(2-chloronaphthalen-1-yl)acridin-10-ium-9-carboxylic acid;trifluoromethanesulfonate?
The canonical SMILES for 10-(carboxymethyl)-1-(2-chloronaphthalen-1-yl)acridin-10-ium-9-carboxylic acid;trifluoromethanesulfonate is O=C(O)C[n+]1c2ccccc2c(C(=O)O)c2c(-c3c(Cl)ccc4ccccc34)cccc21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 10-(carboxymethyl)-1-(2-chloronaphthalen-1-yl)acridin-10-ium-9-carboxylic acid;trifluoromethanesulfonate?
The InChIKey is GPXRNOTVQOTLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClNO4.CHF3O3S/c27-19-13-12-15-6-1-2-7-16(15)23(19)18-9-5-11-21-24(18)25(26(31)32)17-8-3-4-10-20(17)28(21)14-22(29)30;2-1(3,4)8(5,6)7/h1-13H,14H2,(H-,29,30,31,32);(H,5,6,7).
What are the key properties of 10-(carboxymethyl)-1-(2-chloronaphthalen-1-yl)acridin-10-ium-9-carboxylic acid;trifluoromethanesulfonate?
10-(carboxymethyl)-1-(2-chloronaphthalen-1-yl)acridin-10-ium-9-carboxylic acid;trifluoromethanesulfonate has a molecular weight of 591.95 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(carboxymethyl)-1-(2-chloronaphthalen-1-yl)acridin-10-ium-9-carboxylic acid;trifluoromethanesulfonate is sourced from PubChem (CID 173239809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).