naphtho[1,2-g][1,3,2]benzodioxathiole 2,2-dioxide

C14H8O4S — CID 139815555

IUPACnaphtho[1,2-g][1,3,2]benzodioxathiole 2,2-dioxide
SMILESO=S1(=O)Oc2ccc3c(ccc4ccccc43)c2O1
InChIInChI=1S/C14H8O4S/c15-19(16)17-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)18-19/h1-8H
InChIKeyKPBLKQGPGSLPBT-UHFFFAOYSA-N
MW272.28 g/mol
LogP3.01
Rot. Bonds

About naphtho[1,2-g][1,3,2]benzodioxathiole 2,2-dioxide

naphtho[1,2-g][1,3,2]benzodioxathiole 2,2-dioxide (PubChem CID 139815555) has the molecular formula C14H8O4S and a molecular weight of 272.28 g/mol. Its IUPAC name is naphtho[1,2-g][1,3,2]benzodioxathiole 2,2-dioxide.

Molecular Properties

Compound Namenaphtho[1,2-g][1,3,2]benzodioxathiole 2,2-dioxide
PubChem CID139815555
Molecular FormulaC14H8O4S
Molecular Weight272.28 g/mol
Exact Mass272.01
IUPAC Namenaphtho[1,2-g][1,3,2]benzodioxathiole 2,2-dioxide
SMILESO=S1(=O)Oc2ccc3c(ccc4ccccc43)c2O1
InChIInChI=1S/C14H8O4S/c15-19(16)17-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)18-19/h1-8H
InChIKeyKPBLKQGPGSLPBT-UHFFFAOYSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
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CID 21088016

Frequently Asked Questions

What is the IUPAC name of naphtho[1,2-g][1,3,2]benzodioxathiole 2,2-dioxide?
The IUPAC name of naphtho[1,2-g][1,3,2]benzodioxathiole 2,2-dioxide (CID 139815555) is naphtho[1,2-g][1,3,2]benzodioxathiole 2,2-dioxide.
What is the SMILES notation for naphtho[1,2-g][1,3,2]benzodioxathiole 2,2-dioxide?
The canonical SMILES for naphtho[1,2-g][1,3,2]benzodioxathiole 2,2-dioxide is O=S1(=O)Oc2ccc3c(ccc4ccccc43)c2O1.
What is the InChIKey of naphtho[1,2-g][1,3,2]benzodioxathiole 2,2-dioxide?
The InChIKey is KPBLKQGPGSLPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O4S/c15-19(16)17-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)18-19/h1-8H.
What are the key properties of naphtho[1,2-g][1,3,2]benzodioxathiole 2,2-dioxide?
naphtho[1,2-g][1,3,2]benzodioxathiole 2,2-dioxide has a molecular weight of 272.28 g/mol, XLogP of 3.01, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphtho[1,2-g][1,3,2]benzodioxathiole 2,2-dioxide is sourced from PubChem (CID 139815555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).