[1-(4-anilino-2-methoxyphenyl)naphthalen-2-yl] hydrogen sulfate

C23H19NO5S — CID 91216909

IUPAC[1-(4-anilino-2-methoxyphenyl)naphthalen-2-yl] hydrogen sulfate
SMILESCOc1cc(Nc2ccccc2)ccc1-c1c(OS(=O)(=O)O)ccc2ccccc12
InChIInChI=1S/C23H19NO5S/c1-28-22-15-18(24-17-8-3-2-4-9-17)12-13-20(22)23-19-10-6-5-7-16(19)11-14-21(23)29-30(25,26)27/h2-15,24H,1H3,(H,25,26,27)
InChIKeyJHGCSVYGFZNDDC-UHFFFAOYSA-N
MW421.47 g/mol
LogP5.44
Rot. Bonds6

About [1-(4-anilino-2-methoxyphenyl)naphthalen-2-yl] hydrogen sulfate

[1-(4-anilino-2-methoxyphenyl)naphthalen-2-yl] hydrogen sulfate (PubChem CID 91216909) has the molecular formula C23H19NO5S and a molecular weight of 421.47 g/mol. Its IUPAC name is [1-(4-anilino-2-methoxyphenyl)naphthalen-2-yl] hydrogen sulfate.

Molecular Properties

Compound Name[1-(4-anilino-2-methoxyphenyl)naphthalen-2-yl] hydrogen sulfate
PubChem CID91216909
Molecular FormulaC23H19NO5S
Molecular Weight421.47 g/mol
Exact Mass421.10
IUPAC Name[1-(4-anilino-2-methoxyphenyl)naphthalen-2-yl] hydrogen sulfate
SMILESCOc1cc(Nc2ccccc2)ccc1-c1c(OS(=O)(=O)O)ccc2ccccc12
InChIInChI=1S/C23H19NO5S/c1-28-22-15-18(24-17-8-3-2-4-9-17)12-13-20(22)23-19-10-6-5-7-16(19)11-14-21(23)29-30(25,26)27/h2-15,24H,1H3,(H,25,26,27)
InChIKeyJHGCSVYGFZNDDC-UHFFFAOYSA-N
XLogP5.44
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.47
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-sulfooxynaphthalen-1-yl)naphthalen-2-yl] hydrogen sulfate
CID 67157811
3-methoxy-4-methyl-N-phenylaniline;4-methylbenzenesulfonic acid
CID 91301925
N-[3-chloro-4-hydroxy-5-(2-methoxynaphthalen-1-yl)phenyl]benzenesulfonamide
CID 5208234
(1-phenanthren-9-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 132538036
CID 59099871
CID 59099871
(1-naphthalen-1-ylnaphthalen-2-yl) methanesulfonate
CID 139754686
4-methoxy-3-methyl-N-phenylaniline
CID 23635969
N-phenylphenanthren-2-amine
CID 23175030
(1-pyren-1-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 132538037
2-(3,4-dimethoxyanilino)quinoline-4-carboxylic acid
CID 5076484
N-(3-methoxy-4-phenylphenyl)ethanesulfonamide
CID 71225607
1-(4-anilino-2-methoxyphenyl)-3-phenylurea
CID 110179401

Frequently Asked Questions

What is the IUPAC name of [1-(4-anilino-2-methoxyphenyl)naphthalen-2-yl] hydrogen sulfate?
The IUPAC name of [1-(4-anilino-2-methoxyphenyl)naphthalen-2-yl] hydrogen sulfate (CID 91216909) is [1-(4-anilino-2-methoxyphenyl)naphthalen-2-yl] hydrogen sulfate.
What is the SMILES notation for [1-(4-anilino-2-methoxyphenyl)naphthalen-2-yl] hydrogen sulfate?
The canonical SMILES for [1-(4-anilino-2-methoxyphenyl)naphthalen-2-yl] hydrogen sulfate is COc1cc(Nc2ccccc2)ccc1-c1c(OS(=O)(=O)O)ccc2ccccc12.
What is the InChIKey of [1-(4-anilino-2-methoxyphenyl)naphthalen-2-yl] hydrogen sulfate?
The InChIKey is JHGCSVYGFZNDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO5S/c1-28-22-15-18(24-17-8-3-2-4-9-17)12-13-20(22)23-19-10-6-5-7-16(19)11-14-21(23)29-30(25,26)27/h2-15,24H,1H3,(H,25,26,27).
What are the key properties of [1-(4-anilino-2-methoxyphenyl)naphthalen-2-yl] hydrogen sulfate?
[1-(4-anilino-2-methoxyphenyl)naphthalen-2-yl] hydrogen sulfate has a molecular weight of 421.47 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-anilino-2-methoxyphenyl)naphthalen-2-yl] hydrogen sulfate is sourced from PubChem (CID 91216909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).