[(1R,2S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid

C10H18O4S — CID 174646583

IUPAC[(1R,2S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILESCC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)O)[C@@H](O)C2
InChIInChI=1S/C10H18O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7-8,11H,3-6H2,1-2H3,(H,12,13,14)/t7-,8+,10+/m1/s1
InChIKeyUVNMGCYEZKGPLX-WEDXCCLWSA-N
MW234.32 g/mol
LogP1.06
Rot. Bonds2

About [(1R,2S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid

[(1R,2S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid (PubChem CID 174646583) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is [(1R,2S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid.

Molecular Properties

Compound Name[(1R,2S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
PubChem CID174646583
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name[(1R,2S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILESCC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)O)[C@@H](O)C2
InChIInChI=1S/C10H18O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7-8,11H,3-6H2,1-2H3,(H,12,13,14)/t7-,8+,10+/m1/s1
InChIKeyUVNMGCYEZKGPLX-WEDXCCLWSA-N
XLogP1.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 142707993
(4-hydroxy-9,9-dimethyl-5-tricyclo[3.3.1.02,8]nonanyl)methanesulfonic acid
CID 163808522
1-[(2R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-[(1R,2R)-2-[[(4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]cyclohexyl]methanesulfonamide
CID 156666604
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 158272056
N,N-dicyclohexyl-1-[(2S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 22831418
(1R,2S,4R)-1-(hydroxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 14593278
(1R,2R)-7,7-dimethyl-1-(sulfanylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 131173336
1-[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-[[4-[[[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]phenyl]methyl]methanesulfonamide
CID 101248125
methyl (Z)-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]prop-2-enoate
CID 23254199
1-(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)-N-phenylmethanesulfonamide
CID 74033660
N-[(1S,2S)-2-aminocyclohexyl]-1-[(1S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 10019560
(2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-methyl-2H-furan-5-one
CID 15885102

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The IUPAC name of [(1R,2S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid (CID 174646583) is [(1R,2S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid.
What is the SMILES notation for [(1R,2S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The canonical SMILES for [(1R,2S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid is CC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)O)[C@@H](O)C2.
What is the InChIKey of [(1R,2S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The InChIKey is UVNMGCYEZKGPLX-WEDXCCLWSA-N. The full InChI is InChI=1S/C10H18O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7-8,11H,3-6H2,1-2H3,(H,12,13,14)/t7-,8+,10+/m1/s1.
What are the key properties of [(1R,2S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
[(1R,2S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid has a molecular weight of 234.32 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid is sourced from PubChem (CID 174646583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).