sodium 2-(cyclopropylmethoxy)ethanesulfinate

C6H11NaO3S — CID 165455321

IUPACsodium 2-(cyclopropylmethoxy)ethanesulfinate
SMILESO=S([O-])CCOCC1CC1.[Na+]
InChIInChI=1S/C6H12O3S.Na/c7-10(8)4-3-9-5-6-1-2-6;/h6H,1-5H2,(H,7,8);/q;+1/p-1
InChIKeyOEBFTLOQEXMENH-UHFFFAOYSA-M
MW186.21 g/mol
LogP-2.70
Rot. Bonds5

About sodium 2-(cyclopropylmethoxy)ethanesulfinate

sodium 2-(cyclopropylmethoxy)ethanesulfinate (PubChem CID 165455321) has the molecular formula C6H11NaO3S and a molecular weight of 186.21 g/mol. Its IUPAC name is sodium 2-(cyclopropylmethoxy)ethanesulfinate.

Molecular Properties

Compound Namesodium 2-(cyclopropylmethoxy)ethanesulfinate
PubChem CID165455321
Molecular FormulaC6H11NaO3S
Molecular Weight186.21 g/mol
Exact Mass186.03
IUPAC Namesodium 2-(cyclopropylmethoxy)ethanesulfinate
SMILESO=S([O-])CCOCC1CC1.[Na+]
InChIInChI=1S/C6H12O3S.Na/c7-10(8)4-3-9-5-6-1-2-6;/h6H,1-5H2,(H,7,8);/q;+1/p-1
InChIKeyOEBFTLOQEXMENH-UHFFFAOYSA-M
XLogP-2.70
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-2.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-cyclobutylethanesulfinate
CID 130906862
cyclopropylmethoxymethylcyclopropane;hydron
CID 175036707
2-(2-methylpropoxy)ethanesulfinate
CID 174965420
3-isocyanopropoxymethylcyclopropane
CID 156621080
3-methylbutoxymethylcyclopropane
CID 58970607
2-[2-[2-(cyclopropylmethoxy)ethoxy]ethoxymethyl]oxirane
CID 89079137
3-(cyclopropylmethoxy)-N-methylpropan-1-amine
CID 60697422
2-[2-(cyclopropylmethoxy)ethyl]oxirane
CID 126983130
dodecoxymethylcyclopropane;methane;tetradecoxymethylcyclopropane;tridecoxymethylcyclopropane
CID 161458556
1,4-bis(2-ethenoxyethoxymethyl)cyclohexane
CID 71370153
methyl 4-(cyclopropylmethoxy)butanoate
CID 43378160
3-(cyclopropylmethoxy)propanehydrazide
CID 63574361

Frequently Asked Questions

What is the IUPAC name of sodium 2-(cyclopropylmethoxy)ethanesulfinate?
The IUPAC name of sodium 2-(cyclopropylmethoxy)ethanesulfinate (CID 165455321) is sodium 2-(cyclopropylmethoxy)ethanesulfinate.
What is the SMILES notation for sodium 2-(cyclopropylmethoxy)ethanesulfinate?
The canonical SMILES for sodium 2-(cyclopropylmethoxy)ethanesulfinate is O=S([O-])CCOCC1CC1.[Na+].
What is the InChIKey of sodium 2-(cyclopropylmethoxy)ethanesulfinate?
The InChIKey is OEBFTLOQEXMENH-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O3S.Na/c7-10(8)4-3-9-5-6-1-2-6;/h6H,1-5H2,(H,7,8);/q;+1/p-1.
What are the key properties of sodium 2-(cyclopropylmethoxy)ethanesulfinate?
sodium 2-(cyclopropylmethoxy)ethanesulfinate has a molecular weight of 186.21 g/mol, XLogP of -2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(cyclopropylmethoxy)ethanesulfinate is sourced from PubChem (CID 165455321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).