(5,8-dioxonaphthalen-2-yl) 4-methylbenzenesulfonate

C17H12O5S — CID 164615170

IUPAC(5,8-dioxonaphthalen-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3c(c2)C(=O)C=CC3=O)cc1
InChIInChI=1S/C17H12O5S/c1-11-2-5-13(6-3-11)23(20,21)22-12-4-7-14-15(10-12)17(19)9-8-16(14)18/h2-10H,1H3
InChIKeyVCSAUURVZLJYBV-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.70
Rot. Bonds3

About (5,8-dioxonaphthalen-2-yl) 4-methylbenzenesulfonate

(5,8-dioxonaphthalen-2-yl) 4-methylbenzenesulfonate (PubChem CID 164615170) has the molecular formula C17H12O5S and a molecular weight of 328.35 g/mol. Its IUPAC name is (5,8-dioxonaphthalen-2-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(5,8-dioxonaphthalen-2-yl) 4-methylbenzenesulfonate
PubChem CID164615170
Molecular FormulaC17H12O5S
Molecular Weight328.35 g/mol
Exact Mass328.04
IUPAC Name(5,8-dioxonaphthalen-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3c(c2)C(=O)C=CC3=O)cc1
InChIInChI=1S/C17H12O5S/c1-11-2-5-13(6-3-11)23(20,21)22-12-4-7-14-15(10-12)17(19)9-8-16(14)18/h2-10H,1H3
InChIKeyVCSAUURVZLJYBV-UHFFFAOYSA-N
XLogP2.70
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5,8-dioxonaphthalen-2-yl) 4-methylbenzenesulfonate?
The IUPAC name of (5,8-dioxonaphthalen-2-yl) 4-methylbenzenesulfonate (CID 164615170) is (5,8-dioxonaphthalen-2-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (5,8-dioxonaphthalen-2-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (5,8-dioxonaphthalen-2-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)C(=O)C=CC3=O)cc1.
What is the InChIKey of (5,8-dioxonaphthalen-2-yl) 4-methylbenzenesulfonate?
The InChIKey is VCSAUURVZLJYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O5S/c1-11-2-5-13(6-3-11)23(20,21)22-12-4-7-14-15(10-12)17(19)9-8-16(14)18/h2-10H,1H3.
What are the key properties of (5,8-dioxonaphthalen-2-yl) 4-methylbenzenesulfonate?
(5,8-dioxonaphthalen-2-yl) 4-methylbenzenesulfonate has a molecular weight of 328.35 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,8-dioxonaphthalen-2-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 164615170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).