1-(benzenesulfonylmethyl)bicyclo[4.1.0]heptane

C14H18O2S — CID 102030045

IUPAC1-(benzenesulfonylmethyl)bicyclo[4.1.0]heptane
SMILESO=S(=O)(CC12CCCCC1C2)c1ccccc1
InChIInChI=1S/C14H18O2S/c15-17(16,13-7-2-1-3-8-13)11-14-9-5-4-6-12(14)10-14/h1-3,7-8,12H,4-6,9-11H2
InChIKeyMNEPCIWZHCXNTG-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.04
Rot. Bonds3

About 1-(benzenesulfonylmethyl)bicyclo[4.1.0]heptane

1-(benzenesulfonylmethyl)bicyclo[4.1.0]heptane (PubChem CID 102030045) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 1-(benzenesulfonylmethyl)bicyclo[4.1.0]heptane.

Molecular Properties

Compound Name1-(benzenesulfonylmethyl)bicyclo[4.1.0]heptane
PubChem CID102030045
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name1-(benzenesulfonylmethyl)bicyclo[4.1.0]heptane
SMILESO=S(=O)(CC12CCCCC1C2)c1ccccc1
InChIInChI=1S/C14H18O2S/c15-17(16,13-7-2-1-3-8-13)11-14-9-5-4-6-12(14)10-14/h1-3,7-8,12H,4-6,9-11H2
InChIKeyMNEPCIWZHCXNTG-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

(1aS,2aS,6aR,7aR)-2a-(benzenesulfonylmethyl)-1a,7a-dimethyl-2,4,5,6,6a,7-hexahydronaphtho[6,7-b]oxiren-3-one
CID 139114870
1-(benzenesulfonylmethyl)-N-methylcyclohexan-1-amine
CID 70997020
(3aR,7aR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol
CID 10906649
3-(benzenesulfonylmethyl)spiro[3.3]heptane
CID 175956419
cyclohexylsulfonylmethylsulfonylbenzene
CID 141082573
cis-(1S,2S)-1-(benzenesulfonylmethyl)-2-(4-methylphenyl)sulfinylcyclohexan-1-ol
CID 101086540
(1R,7S,9R)-9-(benzenesulfonyl)bicyclo[5.2.0]nonan-1-ol
CID 10934846
(2,2-dibromocyclopropyl)methylsulfonylbenzene
CID 611296
1-(benzenesulfonyl)bicyclo[2.1.0]pentane
CID 15737679
8-(benzenesulfonylmethyl)-2-azaspiro[4.4]nonane
CID 165097297
[1-(benzenesulfonyl)cyclopentyl]sulfonylbenzene
CID 1380165
(4R)-4-(benzenesulfonylmethyl)azetidin-2-one
CID 139898279

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonylmethyl)bicyclo[4.1.0]heptane?
The IUPAC name of 1-(benzenesulfonylmethyl)bicyclo[4.1.0]heptane (CID 102030045) is 1-(benzenesulfonylmethyl)bicyclo[4.1.0]heptane.
What is the SMILES notation for 1-(benzenesulfonylmethyl)bicyclo[4.1.0]heptane?
The canonical SMILES for 1-(benzenesulfonylmethyl)bicyclo[4.1.0]heptane is O=S(=O)(CC12CCCCC1C2)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonylmethyl)bicyclo[4.1.0]heptane?
The InChIKey is MNEPCIWZHCXNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c15-17(16,13-7-2-1-3-8-13)11-14-9-5-4-6-12(14)10-14/h1-3,7-8,12H,4-6,9-11H2.
What are the key properties of 1-(benzenesulfonylmethyl)bicyclo[4.1.0]heptane?
1-(benzenesulfonylmethyl)bicyclo[4.1.0]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 1-(benzenesulfonylmethyl)bicyclo[4.1.0]heptane is sourced from PubChem (CID 102030045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).