(1R,2S,4S)-2-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane

C14H18O2S — CID 102426584

IUPAC(1R,2S,4S)-2-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane
SMILESCc1ccc(S(=O)(=O)[C@H]2C[C@H]3CC[C@@H]2C3)cc1
InChIInChI=1S/C14H18O2S/c1-10-2-6-13(7-3-10)17(15,16)14-9-11-4-5-12(14)8-11/h2-3,6-7,11-12,14H,4-5,8-9H2,1H3/t11-,12+,14-/m0/s1
InChIKeyVLKSOZZLLOHILM-SCRDCRAPSA-N
MW250.36 g/mol
LogP2.96
Rot. Bonds2

About (1R,2S,4S)-2-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane

(1R,2S,4S)-2-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane (PubChem CID 102426584) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is (1R,2S,4S)-2-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2S,4S)-2-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane
PubChem CID102426584
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name(1R,2S,4S)-2-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane
SMILESCc1ccc(S(=O)(=O)[C@H]2C[C@H]3CC[C@@H]2C3)cc1
InChIInChI=1S/C14H18O2S/c1-10-2-6-13(7-3-10)17(15,16)14-9-11-4-5-12(14)8-11/h2-3,6-7,11-12,14H,4-5,8-9H2,1H3/t11-,12+,14-/m0/s1
InChIKeyVLKSOZZLLOHILM-SCRDCRAPSA-N
XLogP2.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-2-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane?
The IUPAC name of (1R,2S,4S)-2-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane (CID 102426584) is (1R,2S,4S)-2-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2S,4S)-2-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2S,4S)-2-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane is Cc1ccc(S(=O)(=O)[C@H]2C[C@H]3CC[C@@H]2C3)cc1.
What is the InChIKey of (1R,2S,4S)-2-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane?
The InChIKey is VLKSOZZLLOHILM-SCRDCRAPSA-N. The full InChI is InChI=1S/C14H18O2S/c1-10-2-6-13(7-3-10)17(15,16)14-9-11-4-5-12(14)8-11/h2-3,6-7,11-12,14H,4-5,8-9H2,1H3/t11-,12+,14-/m0/s1.
What are the key properties of (1R,2S,4S)-2-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane?
(1R,2S,4S)-2-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane has a molecular weight of 250.36 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-2-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane is sourced from PubChem (CID 102426584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).