(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) sulfite

C10H17O4S- — CID 89391682

IUPAC(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) sulfite
SMILESCC1(C)C2CC(OS(=O)[O-])C(C)(O)C1C2
InChIInChI=1S/C10H18O4S/c1-9(2)6-4-7(9)10(3,11)8(5-6)14-15(12)13/h6-8,11H,4-5H2,1-3H3,(H,12,13)/p-1
InChIKeyUBAOYEUMQZMARM-UHFFFAOYSA-M
MW233.31 g/mol
LogP0.98
Rot. Bonds2

About (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) sulfite

(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) sulfite (PubChem CID 89391682) has the molecular formula C10H17O4S- and a molecular weight of 233.31 g/mol. Its IUPAC name is (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) sulfite.

Molecular Properties

Compound Name(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) sulfite
PubChem CID89391682
Molecular FormulaC10H17O4S-
Molecular Weight233.31 g/mol
Exact Mass233.09
IUPAC Name(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) sulfite
SMILESCC1(C)C2CC(OS(=O)[O-])C(C)(O)C1C2
InChIInChI=1S/C10H18O4S/c1-9(2)6-4-7(9)10(3,11)8(5-6)14-15(12)13/h6-8,11H,4-5H2,1-3H3,(H,12,13)/p-1
InChIKeyUBAOYEUMQZMARM-UHFFFAOYSA-M
XLogP0.98
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) prop-2-enoate
CID 122518354
[(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfonate
CID 101021784
[(2R,3S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfonate
CID 102318044
bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) naphthalene-2,6-disulfonate
CID 89027601
(1R,2S,3R,5S)-3-amino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 126970080
(1R,2R,3S,5R)-3-amino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 10986679
(1S,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol
CID 11875864
(2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol
CID 2724867
[(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-ethenylbenzenesulfonate
CID 101021783
carbanide;2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol;uranium
CID 149178506
[(1S,2S,3R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-[(E)-4-methylpent-2-enyl]benzoate
CID 162393446
(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 51004058

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) sulfite?
The IUPAC name of (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) sulfite (CID 89391682) is (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) sulfite.
What is the SMILES notation for (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) sulfite?
The canonical SMILES for (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) sulfite is CC1(C)C2CC(OS(=O)[O-])C(C)(O)C1C2.
What is the InChIKey of (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) sulfite?
The InChIKey is UBAOYEUMQZMARM-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H18O4S/c1-9(2)6-4-7(9)10(3,11)8(5-6)14-15(12)13/h6-8,11H,4-5H2,1-3H3,(H,12,13)/p-1.
What are the key properties of (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) sulfite?
(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) sulfite has a molecular weight of 233.31 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) sulfite is sourced from PubChem (CID 89391682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).