[dihydroxy(phenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C16H22O6S2 — CID 175132930

IUPAC[dihydroxy(phenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)OS(O)(O)c1ccccc1)C(=O)C2
InChIInChI=1S/C16H22O6S2/c1-15(2)12-8-9-16(15,14(17)10-12)11-23(18,19)22-24(20,21)13-6-4-3-5-7-13/h3-7,12,20-21H,8-11H2,1-2H3
InChIKeyYHVJIGFPAFJYPI-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.45
Rot. Bonds5

About [dihydroxy(phenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

[dihydroxy(phenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 175132930) has the molecular formula C16H22O6S2 and a molecular weight of 374.48 g/mol. Its IUPAC name is [dihydroxy(phenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Name[dihydroxy(phenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID175132930
Molecular FormulaC16H22O6S2
Molecular Weight374.48 g/mol
Exact Mass374.09
IUPAC Name[dihydroxy(phenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)OS(O)(O)c1ccccc1)C(=O)C2
InChIInChI=1S/C16H22O6S2/c1-15(2)12-8-9-16(15,14(17)10-12)11-23(18,19)22-24(20,21)13-6-4-3-5-7-13/h3-7,12,20-21H,8-11H2,1-2H3
InChIKeyYHVJIGFPAFJYPI-UHFFFAOYSA-N
XLogP3.45
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [dihydroxy(phenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate with MolForge

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Related Compounds

(benzyl-methyl-phenyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139974889
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;ethyl(triphenyl)-λ4-sulfane
CID 174661035
(benzyl-ethyl-methyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139974945
CID 175872146
CID 175872146
phenacylsulfanyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139974936
benzoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
CID 161349813
[methoxy(dimethyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139975023
[tris(3-trimethylsilyloxyphenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139752126
CID 53427530
CID 53427530
[(Z)-[(3E)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxyimino]butan-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 20811032
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid
CID 87418219
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl 3-amino-3-phenylpropanoate
CID 174730955

Frequently Asked Questions

What is the IUPAC name of [dihydroxy(phenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of [dihydroxy(phenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 175132930) is [dihydroxy(phenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for [dihydroxy(phenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for [dihydroxy(phenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is CC1(C)C2CCC1(CS(=O)(=O)OS(O)(O)c1ccccc1)C(=O)C2.
What is the InChIKey of [dihydroxy(phenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is YHVJIGFPAFJYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6S2/c1-15(2)12-8-9-16(15,14(17)10-12)11-23(18,19)22-24(20,21)13-6-4-3-5-7-13/h3-7,12,20-21H,8-11H2,1-2H3.
What are the key properties of [dihydroxy(phenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
[dihydroxy(phenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 374.48 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [dihydroxy(phenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 175132930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).