sodium [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate

C10H15NaO4S — CID 23692755

IUPACsodium [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)[O-])C(=O)C2.[Na+]
InChIInChI=1S/C10H16O4S.Na/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;/h7H,3-6H2,1-2H3,(H,12,13,14);/q;+1/p-1/t7-,10-;/m1./s1
InChIKeyAWMAOFAHBPCBHJ-YZUKSGEXSA-M
MW254.28 g/mol
LogP-2.07
Rot. Bonds2

About sodium [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate

sodium [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate (PubChem CID 23692755) has the molecular formula C10H15NaO4S and a molecular weight of 254.28 g/mol. Its IUPAC name is sodium [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate.

Molecular Properties

Compound Namesodium [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
PubChem CID23692755
Molecular FormulaC10H15NaO4S
Molecular Weight254.28 g/mol
Exact Mass254.06
IUPAC Namesodium [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)[O-])C(=O)C2.[Na+]
InChIInChI=1S/C10H16O4S.Na/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;/h7H,3-6H2,1-2H3,(H,12,13,14);/q;+1/p-1/t7-,10-;/m1./s1
InChIKeyAWMAOFAHBPCBHJ-YZUKSGEXSA-M
XLogP-2.07
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 5-2.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate with MolForge

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Related Compounds

D-Camphorsulfonic Acid
CID 65617
Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1S)-
CID 18462
10-Camphorsulfonyl chloride
CID 265799
Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, sodium salt (1:1)
CID 23686666
Camphor-10-sulfonyl chloride
CID 88856
Camphorsulfonic acid, (-)-
CID 5771688
(1S)-(+)-Camphor-10-sulphonic acid
CID 218580
4,7,7-Trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid
CID 71832
(R)-camphorsulfonic acid
CID 131278
10-Bornanesulfonamide, 2-oxo-, (+-)-
CID 573110
((1R,4S)-7,7-Dimethyl-2-oxobicyclo(2.2.1)heptan-1-yl)methanesulfonyl chloride
CID 9816396
Methyl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate
CID 261504

Frequently Asked Questions

What is the IUPAC name of sodium [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
The IUPAC name of sodium [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate (CID 23692755) is sodium [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate.
What is the SMILES notation for sodium [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
The canonical SMILES for sodium [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)[O-])C(=O)C2.[Na+].
What is the InChIKey of sodium [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
The InChIKey is AWMAOFAHBPCBHJ-YZUKSGEXSA-M. The full InChI is InChI=1S/C10H16O4S.Na/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;/h7H,3-6H2,1-2H3,(H,12,13,14);/q;+1/p-1/t7-,10-;/m1./s1.
What are the key properties of sodium [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
sodium [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate has a molecular weight of 254.28 g/mol, XLogP of -2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate is sourced from PubChem (CID 23692755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).