sodium (1R,2R,4S)-7-oxabicyclo[2.2.1]heptane-2-sulfinate

C6H9NaO3S — CID 165450002

IUPACsodium (1R,2R,4S)-7-oxabicyclo[2.2.1]heptane-2-sulfinate
SMILESO=S([O-])[C@@H]1C[C@@H]2CC[C@H]1O2.[Na+]
InChIInChI=1S/C6H10O3S.Na/c7-10(8)6-3-4-1-2-5(6)9-4;/h4-6H,1-3H2,(H,7,8);/q;+1/p-1/t4-,5+,6+;/m0./s1
InChIKeyHDGDMPPHQMQFLA-FPKZOZHISA-M
MW184.19 g/mol
LogP-2.81
Rot. Bonds1

About sodium (1R,2R,4S)-7-oxabicyclo[2.2.1]heptane-2-sulfinate

sodium (1R,2R,4S)-7-oxabicyclo[2.2.1]heptane-2-sulfinate (PubChem CID 165450002) has the molecular formula C6H9NaO3S and a molecular weight of 184.19 g/mol. Its IUPAC name is sodium (1R,2R,4S)-7-oxabicyclo[2.2.1]heptane-2-sulfinate.

Molecular Properties

Compound Namesodium (1R,2R,4S)-7-oxabicyclo[2.2.1]heptane-2-sulfinate
PubChem CID165450002
Molecular FormulaC6H9NaO3S
Molecular Weight184.19 g/mol
Exact Mass184.02
IUPAC Namesodium (1R,2R,4S)-7-oxabicyclo[2.2.1]heptane-2-sulfinate
SMILESO=S([O-])[C@@H]1C[C@@H]2CC[C@H]1O2.[Na+]
InChIInChI=1S/C6H10O3S.Na/c7-10(8)6-3-4-1-2-5(6)9-4;/h4-6H,1-3H2,(H,7,8);/q;+1/p-1/t4-,5+,6+;/m0./s1
InChIKeyHDGDMPPHQMQFLA-FPKZOZHISA-M
XLogP-2.81
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-2.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-dioxatricyclo[3.3.2.03,7]decane
CID 12591241
(2S)-2-methyl-7-oxabicyclo[2.2.1]heptane
CID 59747310
(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 73357616
(1R,4S)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 68570977
(1S,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide
CID 178194359
N-(7-oxabicyclo[2.2.1]heptan-2-yl)formamide
CID 80733113
[(2S)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine
CID 144577021
7-oxabicyclo[2.2.1]heptan-2-ylcarbamic acid
CID 67016834
(1R,2R,4R)-N-[(1R)-2-[(S)-methylsulfinyl]-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 124733187
7-oxabicyclo[2.2.1]heptan-2-ylmethanesulfonic acid
CID 156806173
N-(7-oxabicyclo[2.2.1]heptan-2-yl)sulfamoyl chloride
CID 114958401
N-[(1R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]acetamide
CID 91023793

Frequently Asked Questions

What is the IUPAC name of sodium (1R,2R,4S)-7-oxabicyclo[2.2.1]heptane-2-sulfinate?
The IUPAC name of sodium (1R,2R,4S)-7-oxabicyclo[2.2.1]heptane-2-sulfinate (CID 165450002) is sodium (1R,2R,4S)-7-oxabicyclo[2.2.1]heptane-2-sulfinate.
What is the SMILES notation for sodium (1R,2R,4S)-7-oxabicyclo[2.2.1]heptane-2-sulfinate?
The canonical SMILES for sodium (1R,2R,4S)-7-oxabicyclo[2.2.1]heptane-2-sulfinate is O=S([O-])[C@@H]1C[C@@H]2CC[C@H]1O2.[Na+].
What is the InChIKey of sodium (1R,2R,4S)-7-oxabicyclo[2.2.1]heptane-2-sulfinate?
The InChIKey is HDGDMPPHQMQFLA-FPKZOZHISA-M. The full InChI is InChI=1S/C6H10O3S.Na/c7-10(8)6-3-4-1-2-5(6)9-4;/h4-6H,1-3H2,(H,7,8);/q;+1/p-1/t4-,5+,6+;/m0./s1.
What are the key properties of sodium (1R,2R,4S)-7-oxabicyclo[2.2.1]heptane-2-sulfinate?
sodium (1R,2R,4S)-7-oxabicyclo[2.2.1]heptane-2-sulfinate has a molecular weight of 184.19 g/mol, XLogP of -2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1R,2R,4S)-7-oxabicyclo[2.2.1]heptane-2-sulfinate is sourced from PubChem (CID 165450002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).