2-(benzenesulfonyl)-3-chloronaphthalene-1,4-diol

C16H11ClO4S — CID 141482918

IUPAC2-(benzenesulfonyl)-3-chloronaphthalene-1,4-diol
SMILESO=S(=O)(c1ccccc1)c1c(Cl)c(O)c2ccccc2c1O
InChIInChI=1S/C16H11ClO4S/c17-13-14(18)11-8-4-5-9-12(11)15(19)16(13)22(20,21)10-6-2-1-3-7-10/h1-9,18-19H
InChIKeyHOOORZKWOLOSPT-UHFFFAOYSA-N
MW334.78 g/mol
LogP3.74
Rot. Bonds2

About 2-(benzenesulfonyl)-3-chloronaphthalene-1,4-diol

2-(benzenesulfonyl)-3-chloronaphthalene-1,4-diol (PubChem CID 141482918) has the molecular formula C16H11ClO4S and a molecular weight of 334.78 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-chloronaphthalene-1,4-diol.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-chloronaphthalene-1,4-diol
PubChem CID141482918
Molecular FormulaC16H11ClO4S
Molecular Weight334.78 g/mol
Exact Mass334.01
IUPAC Name2-(benzenesulfonyl)-3-chloronaphthalene-1,4-diol
SMILESO=S(=O)(c1ccccc1)c1c(Cl)c(O)c2ccccc2c1O
InChIInChI=1S/C16H11ClO4S/c17-13-14(18)11-8-4-5-9-12(11)15(19)16(13)22(20,21)10-6-2-1-3-7-10/h1-9,18-19H
InChIKeyHOOORZKWOLOSPT-UHFFFAOYSA-N
XLogP3.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-chloronaphthalene-1,4-diol?
The IUPAC name of 2-(benzenesulfonyl)-3-chloronaphthalene-1,4-diol (CID 141482918) is 2-(benzenesulfonyl)-3-chloronaphthalene-1,4-diol.
What is the SMILES notation for 2-(benzenesulfonyl)-3-chloronaphthalene-1,4-diol?
The canonical SMILES for 2-(benzenesulfonyl)-3-chloronaphthalene-1,4-diol is O=S(=O)(c1ccccc1)c1c(Cl)c(O)c2ccccc2c1O.
What is the InChIKey of 2-(benzenesulfonyl)-3-chloronaphthalene-1,4-diol?
The InChIKey is HOOORZKWOLOSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO4S/c17-13-14(18)11-8-4-5-9-12(11)15(19)16(13)22(20,21)10-6-2-1-3-7-10/h1-9,18-19H.
What are the key properties of 2-(benzenesulfonyl)-3-chloronaphthalene-1,4-diol?
2-(benzenesulfonyl)-3-chloronaphthalene-1,4-diol has a molecular weight of 334.78 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-chloronaphthalene-1,4-diol is sourced from PubChem (CID 141482918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).