[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfinate

C14H18O2S — CID 102426587

IUPAC[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfinate
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-,17?/m1/s1
InChIKeyKADDNLIEZIWLRZ-KZZCMMSASA-N
MW250.36 g/mol
LogP3.22
Rot. Bonds3

About [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfinate

[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfinate (PubChem CID 102426587) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfinate.

Molecular Properties

Compound Name[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfinate
PubChem CID102426587
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfinate
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-,17?/m1/s1
InChIKeyKADDNLIEZIWLRZ-KZZCMMSASA-N
XLogP3.22
TPSA26.30 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 ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfinate with MolForge

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Related Compounds

(2-fluorocyclopentyl) 4-methylbenzenesulfinate
CID 68787873
[(2R)-2-methyl-2-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfinate
CID 102426593
N-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-N-methylmethanamine
CID 99908285
N-(2-bicyclo[2.2.1]heptanyloxy)-N-methylmethanamine
CID 76852044
(1R,2S,4S)-2-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane
CID 102426584
(1S,2S,3S,4R)-2-chloro-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]heptane
CID 11896919
[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] benzoate
CID 11593734
2-chloro-3-(4-methylphenyl)sulfinylbicyclo[2.2.1]heptane
CID 5010569
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
CID 11905594
(1S,2R,4S)-N-(4-methylphenyl)bicyclo[2.2.1]heptan-2-amine
CID 124526666
2-(2-bicyclo[2.2.1]heptanyloxy)bicyclo[2.2.1]heptane
CID 22404545
[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-methoxybenzoate
CID 11817452

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfinate?
The IUPAC name of [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfinate (CID 102426587) is [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfinate.
What is the SMILES notation for [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfinate?
The canonical SMILES for [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfinate is Cc1ccc(S(=O)O[C@@H]2C[C@@H]3CC[C@H]2C3)cc1.
What is the InChIKey of [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfinate?
The InChIKey is KADDNLIEZIWLRZ-KZZCMMSASA-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-,17?/m1/s1.
What are the key properties of [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfinate?
[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfinate has a molecular weight of 250.36 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfinate is sourced from PubChem (CID 102426587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).