[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] phenylmethanesulfonate

C16H20O3S — CID 141433890

IUPAC[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] phenylmethanesulfonate
SMILESCC1(C)[C@H]2CC=C(OS(=O)(=O)Cc3ccccc3)[C@@H]1C2
InChIInChI=1S/C16H20O3S/c1-16(2)13-8-9-15(14(16)10-13)19-20(17,18)11-12-6-4-3-5-7-12/h3-7,9,13-14H,8,10-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyRWTHFKKTQQVEIX-KBPBESRZSA-N
MW292.40 g/mol
LogP3.48
Rot. Bonds4

About [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] phenylmethanesulfonate

[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] phenylmethanesulfonate (PubChem CID 141433890) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] phenylmethanesulfonate.

Molecular Properties

Compound Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] phenylmethanesulfonate
PubChem CID141433890
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] phenylmethanesulfonate
SMILESCC1(C)[C@H]2CC=C(OS(=O)(=O)Cc3ccccc3)[C@@H]1C2
InChIInChI=1S/C16H20O3S/c1-16(2)13-8-9-15(14(16)10-13)19-20(17,18)11-12-6-4-3-5-7-12/h3-7,9,13-14H,8,10-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyRWTHFKKTQQVEIX-KBPBESRZSA-N
XLogP3.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl phenylmethanesulfonate;hydrochloride
CID 174842265
[(2S)-2-methyloxiran-2-yl]methyl phenylmethanesulfonate
CID 139625793
[2,3-bis(benzylsulfonyloxy)phenyl] phenylmethanesulfonate
CID 18625063
N-(2-methyl-2-adamantyl)-1-phenylmethanesulfonamide
CID 137482568
(tetraphenyl-λ5-phosphanyl) phenylmethanesulfonate
CID 139767697
(2-nitrophenyl) phenylmethanesulfonate
CID 71444611
[1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-5-phenylpentoxy]-trimethylsilane
CID 164669227
[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-diphenylmethyl]-oxophosphanium
CID 154291096
benzylsulfonyl acetate
CID 18539477
[2-[(2-benzylsulfonyloxyphenyl)disulfanyl]phenyl] phenylmethanesulfonate
CID 87179322
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl (E)-3-phenylprop-2-enoate
CID 23757243
(18F)fluoromethyl phenylmethanesulfonate
CID 172775641

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] phenylmethanesulfonate?
The IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] phenylmethanesulfonate (CID 141433890) is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] phenylmethanesulfonate.
What is the SMILES notation for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] phenylmethanesulfonate?
The canonical SMILES for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] phenylmethanesulfonate is CC1(C)[C@H]2CC=C(OS(=O)(=O)Cc3ccccc3)[C@@H]1C2.
What is the InChIKey of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] phenylmethanesulfonate?
The InChIKey is RWTHFKKTQQVEIX-KBPBESRZSA-N. The full InChI is InChI=1S/C16H20O3S/c1-16(2)13-8-9-15(14(16)10-13)19-20(17,18)11-12-6-4-3-5-7-12/h3-7,9,13-14H,8,10-11H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] phenylmethanesulfonate?
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] phenylmethanesulfonate has a molecular weight of 292.40 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] phenylmethanesulfonate is sourced from PubChem (CID 141433890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).