6-(benzenesulfonyl)-2-oxaspiro[3.3]heptane

C12H14O3S — CID 86685334

IUPAC6-(benzenesulfonyl)-2-oxaspiro[3.3]heptane
SMILESO=S(=O)(c1ccccc1)C1CC2(COC2)C1
InChIInChI=1S/C12H14O3S/c13-16(14,10-4-2-1-3-5-10)11-6-12(7-11)8-15-9-12/h1-5,11H,6-9H2
InChIKeyKBJZCFSZDNUULL-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.64
Rot. Bonds2

About 6-(benzenesulfonyl)-2-oxaspiro[3.3]heptane

6-(benzenesulfonyl)-2-oxaspiro[3.3]heptane (PubChem CID 86685334) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-2-oxaspiro[3.3]heptane.

Molecular Properties

Compound Name6-(benzenesulfonyl)-2-oxaspiro[3.3]heptane
PubChem CID86685334
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name6-(benzenesulfonyl)-2-oxaspiro[3.3]heptane
SMILESO=S(=O)(c1ccccc1)C1CC2(COC2)C1
InChIInChI=1S/C12H14O3S/c13-16(14,10-4-2-1-3-5-10)11-6-12(7-11)8-15-9-12/h1-5,11H,6-9H2
InChIKeyKBJZCFSZDNUULL-UHFFFAOYSA-N
XLogP1.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(4-Methylphenyl)sulfonyloxetane
CID 57374446
2-(Benzenesulfonyl)oxetane
CID 102144533
3-(4-Fluorophenyl)sulfonyloxetane
CID 170957830
(2S,3R)-3-(benzenesulfonyl)-5,5-dimethylhexan-2-ol
CID 11119160
1-Methoxyethylsulfonylbenzene
CID 12382576
(2S,3S)-3-(benzenesulfonyl)-5,5-dimethylhexan-2-ol
CID 15441583
trans-(1R,4S)-4-(benzenesulfonylmethyl)-2,2-dimethylcyclobutan-1-ol
CID 21582743
2-[2-(Benzenesulfonyl)ethyl]oxetane
CID 101901757
2-(Benzenesulfonylmethyl)oxetane
CID 134992847

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-2-oxaspiro[3.3]heptane?
The IUPAC name of 6-(benzenesulfonyl)-2-oxaspiro[3.3]heptane (CID 86685334) is 6-(benzenesulfonyl)-2-oxaspiro[3.3]heptane.
What is the SMILES notation for 6-(benzenesulfonyl)-2-oxaspiro[3.3]heptane?
The canonical SMILES for 6-(benzenesulfonyl)-2-oxaspiro[3.3]heptane is O=S(=O)(c1ccccc1)C1CC2(COC2)C1.
What is the InChIKey of 6-(benzenesulfonyl)-2-oxaspiro[3.3]heptane?
The InChIKey is KBJZCFSZDNUULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c13-16(14,10-4-2-1-3-5-10)11-6-12(7-11)8-15-9-12/h1-5,11H,6-9H2.
What are the key properties of 6-(benzenesulfonyl)-2-oxaspiro[3.3]heptane?
6-(benzenesulfonyl)-2-oxaspiro[3.3]heptane has a molecular weight of 238.31 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-2-oxaspiro[3.3]heptane is sourced from PubChem (CID 86685334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).