3-(benzenesulfonylmethyl)spiro[3.3]heptane

C14H18O2S — CID 175956419

IUPAC3-(benzenesulfonylmethyl)spiro[3.3]heptane
SMILESO=S(=O)(CC1CCC12CCC2)c1ccccc1
InChIInChI=1S/C14H18O2S/c15-17(16,13-5-2-1-3-6-13)11-12-7-10-14(12)8-4-9-14/h1-3,5-6,12H,4,7-11H2
InChIKeyBBBJYZPLMWTEIS-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.04
Rot. Bonds3

About 3-(benzenesulfonylmethyl)spiro[3.3]heptane

3-(benzenesulfonylmethyl)spiro[3.3]heptane (PubChem CID 175956419) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)spiro[3.3]heptane.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)spiro[3.3]heptane
PubChem CID175956419
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name3-(benzenesulfonylmethyl)spiro[3.3]heptane
SMILESO=S(=O)(CC1CCC12CCC2)c1ccccc1
InChIInChI=1S/C14H18O2S/c15-17(16,13-5-2-1-3-6-13)11-12-7-10-14(12)8-4-9-14/h1-3,5-6,12H,4,7-11H2
InChIKeyBBBJYZPLMWTEIS-UHFFFAOYSA-N
XLogP3.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2,2-dibromocyclopropyl)methylsulfonylbenzene
CID 611296
2-(benzenesulfonylmethyl)-1,3-dithiolane
CID 11021627
2-(benzenesulfonylmethyl)thiirane
CID 15921047
(4R)-4-(benzenesulfonylmethyl)azetidin-2-one
CID 139898279
2-(benzenesulfonylmethyl)-1,3-dioxepane
CID 102377373
(2R,7S)-2-(benzenesulfonylmethyl)-7-methyloxepane
CID 102009091
1-(benzenesulfonylmethyl)bicyclo[4.1.0]heptane
CID 102030045
1-(benzenesulfonylmethyl)-N-methylcyclohexan-1-amine
CID 70997020
8-(benzenesulfonylmethyl)-2-azaspiro[4.4]nonane
CID 165097297
(1S,2S,3S,4R)-2-(benzenesulfonylmethyl)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane
CID 24740866
cyclohexylsulfonylmethylsulfonylbenzene
CID 141082573
3-(benzenesulfonyl)-N-cyclohexylpropanamide
CID 6458857

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)spiro[3.3]heptane?
The IUPAC name of 3-(benzenesulfonylmethyl)spiro[3.3]heptane (CID 175956419) is 3-(benzenesulfonylmethyl)spiro[3.3]heptane.
What is the SMILES notation for 3-(benzenesulfonylmethyl)spiro[3.3]heptane?
The canonical SMILES for 3-(benzenesulfonylmethyl)spiro[3.3]heptane is O=S(=O)(CC1CCC12CCC2)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonylmethyl)spiro[3.3]heptane?
The InChIKey is BBBJYZPLMWTEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c15-17(16,13-5-2-1-3-6-13)11-12-7-10-14(12)8-4-9-14/h1-3,5-6,12H,4,7-11H2.
What are the key properties of 3-(benzenesulfonylmethyl)spiro[3.3]heptane?
3-(benzenesulfonylmethyl)spiro[3.3]heptane has a molecular weight of 250.36 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)spiro[3.3]heptane is sourced from PubChem (CID 175956419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).