2-(4-fluoro-2-phenylmethoxyphenyl)-3-methylnaphthalene-1-sulfonic acid

C24H19FO4S — CID 142776273

IUPAC2-(4-fluoro-2-phenylmethoxyphenyl)-3-methylnaphthalene-1-sulfonic acid
SMILESCc1cc2ccccc2c(S(=O)(=O)O)c1-c1ccc(F)cc1OCc1ccccc1
InChIInChI=1S/C24H19FO4S/c1-16-13-18-9-5-6-10-20(18)24(30(26,27)28)23(16)21-12-11-19(25)14-22(21)29-15-17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,26,27,28)
InChIKeyGSIHUDZSEAXPAI-UHFFFAOYSA-N
MW422.48 g/mol
LogP5.78
Rot. Bonds5

About 2-(4-fluoro-2-phenylmethoxyphenyl)-3-methylnaphthalene-1-sulfonic acid

2-(4-fluoro-2-phenylmethoxyphenyl)-3-methylnaphthalene-1-sulfonic acid (PubChem CID 142776273) has the molecular formula C24H19FO4S and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-(4-fluoro-2-phenylmethoxyphenyl)-3-methylnaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name2-(4-fluoro-2-phenylmethoxyphenyl)-3-methylnaphthalene-1-sulfonic acid
PubChem CID142776273
Molecular FormulaC24H19FO4S
Molecular Weight422.48 g/mol
Exact Mass422.10
IUPAC Name2-(4-fluoro-2-phenylmethoxyphenyl)-3-methylnaphthalene-1-sulfonic acid
SMILESCc1cc2ccccc2c(S(=O)(=O)O)c1-c1ccc(F)cc1OCc1ccccc1
InChIInChI=1S/C24H19FO4S/c1-16-13-18-9-5-6-10-20(18)24(30(26,27)28)23(16)21-12-11-19(25)14-22(21)29-15-17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,26,27,28)
InChIKeyGSIHUDZSEAXPAI-UHFFFAOYSA-N
XLogP5.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Anthracen-9-yl 3-methoxybenzenesulfonate
CID 23729679
Anthracen-9-yl 4-methoxybenzenesulfonate
CID 23729779
8-methoxypyrene-1,3,6-trisulfonic Acid
CID 2762662
4-Ethoxynaphthalene-1-sulfonic acid
CID 18724528
8-decyloxypyrene-1,3,6-trisulfonic acid trisodium salt
CID 14099332
4-(Benzyloxy)naphthalene-1-sulfonic acid
CID 16105797
2-Naphthyl 4-methoxynaphthalenesulfonate
CID 1581607
9,10-Dimethoxyanthracene-2-sulfonate
CID 162673
10-Methylsulfinyl-1-(2,2,2-trifluoroethoxy)phenanthrene
CID 177588038
8-Methoxy-pyrenetrisulfonic acid
CID 21262168
8-Allyloxy-1,3,6-pyrene trisulfonic acid trisodium salt
CID 102031589
8-Decoxypyrene-1,3,6-trisulfonic acid
CID 5047017

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-phenylmethoxyphenyl)-3-methylnaphthalene-1-sulfonic acid?
The IUPAC name of 2-(4-fluoro-2-phenylmethoxyphenyl)-3-methylnaphthalene-1-sulfonic acid (CID 142776273) is 2-(4-fluoro-2-phenylmethoxyphenyl)-3-methylnaphthalene-1-sulfonic acid.
What is the SMILES notation for 2-(4-fluoro-2-phenylmethoxyphenyl)-3-methylnaphthalene-1-sulfonic acid?
The canonical SMILES for 2-(4-fluoro-2-phenylmethoxyphenyl)-3-methylnaphthalene-1-sulfonic acid is Cc1cc2ccccc2c(S(=O)(=O)O)c1-c1ccc(F)cc1OCc1ccccc1.
What is the InChIKey of 2-(4-fluoro-2-phenylmethoxyphenyl)-3-methylnaphthalene-1-sulfonic acid?
The InChIKey is GSIHUDZSEAXPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FO4S/c1-16-13-18-9-5-6-10-20(18)24(30(26,27)28)23(16)21-12-11-19(25)14-22(21)29-15-17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,26,27,28).
What are the key properties of 2-(4-fluoro-2-phenylmethoxyphenyl)-3-methylnaphthalene-1-sulfonic acid?
2-(4-fluoro-2-phenylmethoxyphenyl)-3-methylnaphthalene-1-sulfonic acid has a molecular weight of 422.48 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-phenylmethoxyphenyl)-3-methylnaphthalene-1-sulfonic acid is sourced from PubChem (CID 142776273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).