phenyl 1-hydroxynaphthalene-2-sulfonate

C16H12O4S — CID 56636181

IUPACphenyl 1-hydroxynaphthalene-2-sulfonate
SMILESO=S(=O)(Oc1ccccc1)c1ccc2ccccc2c1O
InChIInChI=1S/C16H12O4S/c17-16-14-9-5-4-6-12(14)10-11-15(16)21(18,19)20-13-7-2-1-3-8-13/h1-11,17H
InChIKeyPECHARQLNHIFOF-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.31
Rot. Bonds3

About phenyl 1-hydroxynaphthalene-2-sulfonate

phenyl 1-hydroxynaphthalene-2-sulfonate (PubChem CID 56636181) has the molecular formula C16H12O4S and a molecular weight of 300.34 g/mol. Its IUPAC name is phenyl 1-hydroxynaphthalene-2-sulfonate.

Molecular Properties

Compound Namephenyl 1-hydroxynaphthalene-2-sulfonate
PubChem CID56636181
Molecular FormulaC16H12O4S
Molecular Weight300.34 g/mol
Exact Mass300.05
IUPAC Namephenyl 1-hydroxynaphthalene-2-sulfonate
SMILESO=S(=O)(Oc1ccccc1)c1ccc2ccccc2c1O
InChIInChI=1S/C16H12O4S/c17-16-14-9-5-4-6-12(14)10-11-15(16)21(18,19)20-13-7-2-1-3-8-13/h1-11,17H
InChIKeyPECHARQLNHIFOF-UHFFFAOYSA-N
XLogP3.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

phenyl 1-propan-2-ylnaphthalene-2-sulfonate
CID 10853585
2-methylsulfonylnaphthalen-1-ol
CID 22125714
1-bicyclo[2.2.2]octanyl 1-hydroxynaphthalene-2-sulfonate
CID 87296410
4-naphthalen-1-ylsulfonyloxybenzenesulfonic acid
CID 142649275
[4-(2-phenylpropan-2-yl)phenyl] naphthalene-1-sulfonate
CID 88693060
2-amino-3-(4-naphthalen-1-ylsulfonyloxyphenyl)propanoic acid
CID 51049475
[3-[N-methyl-4-(N-methylanilino)anilino]phenyl] naphthalene-1-sulfonate
CID 19763288
2-phenoxyethoxybenzene;phenyl 1-hydroxynaphthalene-2-carboxylate
CID 66847564
2-[(1-hydroxynaphthalene-2-carbonyl)amino]oxyacetic acid
CID 63914035
phenyl 5-(dimethylamino)naphthalene-1-sulfonate
CID 598567
N-hydroxy-2-phenoxysulfonylbenzeneamine oxide
CID 21117296
[1-(2-sulfooxynaphthalen-1-yl)naphthalen-2-yl] hydrogen sulfate
CID 67157811

Frequently Asked Questions

What is the IUPAC name of phenyl 1-hydroxynaphthalene-2-sulfonate?
The IUPAC name of phenyl 1-hydroxynaphthalene-2-sulfonate (CID 56636181) is phenyl 1-hydroxynaphthalene-2-sulfonate.
What is the SMILES notation for phenyl 1-hydroxynaphthalene-2-sulfonate?
The canonical SMILES for phenyl 1-hydroxynaphthalene-2-sulfonate is O=S(=O)(Oc1ccccc1)c1ccc2ccccc2c1O.
What is the InChIKey of phenyl 1-hydroxynaphthalene-2-sulfonate?
The InChIKey is PECHARQLNHIFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4S/c17-16-14-9-5-4-6-12(14)10-11-15(16)21(18,19)20-13-7-2-1-3-8-13/h1-11,17H.
What are the key properties of phenyl 1-hydroxynaphthalene-2-sulfonate?
phenyl 1-hydroxynaphthalene-2-sulfonate has a molecular weight of 300.34 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 1-hydroxynaphthalene-2-sulfonate is sourced from PubChem (CID 56636181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).