2-sulfonyl-4a,5-dihydro-1H-naphthalene

C10H10O2S — CID 54064259

IUPAC2-sulfonyl-4a,5-dihydro-1H-naphthalene
SMILESO=S(=O)=C1C=CC2CC=CC=C2C1
InChIInChI=1S/C10H10O2S/c11-13(12)10-6-5-8-3-1-2-4-9(8)7-10/h1-2,4-6,8H,3,7H2
InChIKeyAZYFXTQQHNMYSR-UHFFFAOYSA-N
MW194.26 g/mol
LogP1.50
Rot. Bonds

About 2-sulfonyl-4a,5-dihydro-1H-naphthalene

2-sulfonyl-4a,5-dihydro-1H-naphthalene (PubChem CID 54064259) has the molecular formula C10H10O2S and a molecular weight of 194.26 g/mol. Its IUPAC name is 2-sulfonyl-4a,5-dihydro-1H-naphthalene.

Molecular Properties

Compound Name2-sulfonyl-4a,5-dihydro-1H-naphthalene
PubChem CID54064259
Molecular FormulaC10H10O2S
Molecular Weight194.26 g/mol
Exact Mass194.04
IUPAC Name2-sulfonyl-4a,5-dihydro-1H-naphthalene
SMILESO=S(=O)=C1C=CC2CC=CC=C2C1
InChIInChI=1S/C10H10O2S/c11-13(12)10-6-5-8-3-1-2-4-9(8)7-10/h1-2,4-6,8H,3,7H2
InChIKeyAZYFXTQQHNMYSR-UHFFFAOYSA-N
XLogP1.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfonyl-4a,5-dihydro-1H-naphthalene?
The IUPAC name of 2-sulfonyl-4a,5-dihydro-1H-naphthalene (CID 54064259) is 2-sulfonyl-4a,5-dihydro-1H-naphthalene.
What is the SMILES notation for 2-sulfonyl-4a,5-dihydro-1H-naphthalene?
The canonical SMILES for 2-sulfonyl-4a,5-dihydro-1H-naphthalene is O=S(=O)=C1C=CC2CC=CC=C2C1.
What is the InChIKey of 2-sulfonyl-4a,5-dihydro-1H-naphthalene?
The InChIKey is AZYFXTQQHNMYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S/c11-13(12)10-6-5-8-3-1-2-4-9(8)7-10/h1-2,4-6,8H,3,7H2.
What are the key properties of 2-sulfonyl-4a,5-dihydro-1H-naphthalene?
2-sulfonyl-4a,5-dihydro-1H-naphthalene has a molecular weight of 194.26 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfonyl-4a,5-dihydro-1H-naphthalene is sourced from PubChem (CID 54064259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).