(5-hydroxynaphthalen-1-yl) 4-methylbenzenesulfonate

C17H14O4S — CID 7314234

IUPAC(5-hydroxynaphthalen-1-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc3c(O)cccc23)cc1
InChIInChI=1S/C17H14O4S/c1-12-8-10-13(11-9-12)22(19,20)21-17-7-3-4-14-15(17)5-2-6-16(14)18/h2-11,18H,1H3
InChIKeyRZDHDCQAMLJYTK-UHFFFAOYSA-N
MW314.36 g/mol
LogP3.62
Rot. Bonds3

About (5-hydroxynaphthalen-1-yl) 4-methylbenzenesulfonate

(5-hydroxynaphthalen-1-yl) 4-methylbenzenesulfonate (PubChem CID 7314234) has the molecular formula C17H14O4S and a molecular weight of 314.36 g/mol. Its IUPAC name is (5-hydroxynaphthalen-1-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(5-hydroxynaphthalen-1-yl) 4-methylbenzenesulfonate
PubChem CID7314234
Molecular FormulaC17H14O4S
Molecular Weight314.36 g/mol
Exact Mass314.06
IUPAC Name(5-hydroxynaphthalen-1-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc3c(O)cccc23)cc1
InChIInChI=1S/C17H14O4S/c1-12-8-10-13(11-9-12)22(19,20)21-17-7-3-4-14-15(17)5-2-6-16(14)18/h2-11,18H,1H3
InChIKeyRZDHDCQAMLJYTK-UHFFFAOYSA-N
XLogP3.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.62
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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Frequently Asked Questions

What is the IUPAC name of (5-hydroxynaphthalen-1-yl) 4-methylbenzenesulfonate?
The IUPAC name of (5-hydroxynaphthalen-1-yl) 4-methylbenzenesulfonate (CID 7314234) is (5-hydroxynaphthalen-1-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (5-hydroxynaphthalen-1-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (5-hydroxynaphthalen-1-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cccc3c(O)cccc23)cc1.
What is the InChIKey of (5-hydroxynaphthalen-1-yl) 4-methylbenzenesulfonate?
The InChIKey is RZDHDCQAMLJYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4S/c1-12-8-10-13(11-9-12)22(19,20)21-17-7-3-4-14-15(17)5-2-6-16(14)18/h2-11,18H,1H3.
What are the key properties of (5-hydroxynaphthalen-1-yl) 4-methylbenzenesulfonate?
(5-hydroxynaphthalen-1-yl) 4-methylbenzenesulfonate has a molecular weight of 314.36 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxynaphthalen-1-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 7314234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).