(7-aminonaphthalen-2-yl) 4-methylbenzenesulfonate

C17H15NO3S — CID 58655980

IUPAC(7-aminonaphthalen-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3ccc(N)cc3c2)cc1
InChIInChI=1S/C17H15NO3S/c1-12-2-8-17(9-3-12)22(19,20)21-16-7-5-13-4-6-15(18)10-14(13)11-16/h2-11H,18H2,1H3
InChIKeyANEUJNNKUKSOOE-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.50
Rot. Bonds3

About (7-aminonaphthalen-2-yl) 4-methylbenzenesulfonate

(7-aminonaphthalen-2-yl) 4-methylbenzenesulfonate (PubChem CID 58655980) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is (7-aminonaphthalen-2-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(7-aminonaphthalen-2-yl) 4-methylbenzenesulfonate
PubChem CID58655980
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name(7-aminonaphthalen-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3ccc(N)cc3c2)cc1
InChIInChI=1S/C17H15NO3S/c1-12-2-8-17(9-3-12)22(19,20)21-16-7-5-13-4-6-15(18)10-14(13)11-16/h2-11H,18H2,1H3
InChIKeyANEUJNNKUKSOOE-UHFFFAOYSA-N
XLogP3.50
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
CID 23712166
6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid
CID 22352895
(6-aminonaphthalen-2-yl) methanesulfonate
CID 54353841
(3-methylphenyl) 4-aminobenzenesulfonate
CID 86251881
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate
CID 10494583
(3-carbamoyl-4-hydroxyphenyl) 4-methylbenzenesulfonate
CID 46895395
naphthalen-2-yl 4-ethoxybenzenesulfonate
CID 5017326
(3,5-dimethylphenyl) 4-bromobenzenesulfonate
CID 2293592
sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 173121186
[6-(4-hydroxy-3-methoxyphenyl)sulfonyloxyanthracen-2-yl] 4-hydroxy-3-methoxybenzenesulfonate
CID 22903185
[4-bromo-3-(bromomethyl)phenyl] 4-methylbenzenesulfonate
CID 87366574

Frequently Asked Questions

What is the IUPAC name of (7-aminonaphthalen-2-yl) 4-methylbenzenesulfonate?
The IUPAC name of (7-aminonaphthalen-2-yl) 4-methylbenzenesulfonate (CID 58655980) is (7-aminonaphthalen-2-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (7-aminonaphthalen-2-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (7-aminonaphthalen-2-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc3ccc(N)cc3c2)cc1.
What is the InChIKey of (7-aminonaphthalen-2-yl) 4-methylbenzenesulfonate?
The InChIKey is ANEUJNNKUKSOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-12-2-8-17(9-3-12)22(19,20)21-16-7-5-13-4-6-15(18)10-14(13)11-16/h2-11H,18H2,1H3.
What are the key properties of (7-aminonaphthalen-2-yl) 4-methylbenzenesulfonate?
(7-aminonaphthalen-2-yl) 4-methylbenzenesulfonate has a molecular weight of 313.38 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-aminonaphthalen-2-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 58655980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).