sodium 3-methoxy-3-methylbutane-1-sulfinate

C6H13NaO3S — CID 130538117

IUPACsodium 3-methoxy-3-methylbutane-1-sulfinate
SMILESCOC(C)(C)CCS(=O)[O-].[Na+]
InChIInChI=1S/C6H14O3S.Na/c1-6(2,9-3)4-5-10(7)8;/h4-5H2,1-3H3,(H,7,8);/q;+1/p-1
InChIKeyISMYTIVDXNJTDH-UHFFFAOYSA-M
MW188.22 g/mol
LogP-2.32
Rot. Bonds4

About sodium 3-methoxy-3-methylbutane-1-sulfinate

sodium 3-methoxy-3-methylbutane-1-sulfinate (PubChem CID 130538117) has the molecular formula C6H13NaO3S and a molecular weight of 188.22 g/mol. Its IUPAC name is sodium 3-methoxy-3-methylbutane-1-sulfinate.

Molecular Properties

Compound Namesodium 3-methoxy-3-methylbutane-1-sulfinate
PubChem CID130538117
Molecular FormulaC6H13NaO3S
Molecular Weight188.22 g/mol
Exact Mass188.05
IUPAC Namesodium 3-methoxy-3-methylbutane-1-sulfinate
SMILESCOC(C)(C)CCS(=O)[O-].[Na+]
InChIInChI=1S/C6H14O3S.Na/c1-6(2,9-3)4-5-10(7)8;/h4-5H2,1-3H3,(H,7,8);/q;+1/p-1
InChIKeyISMYTIVDXNJTDH-UHFFFAOYSA-M
XLogP-2.32
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 5-2.32
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-Methoxy-2-methyl-1-propanesulfonyl chloride
CID 22636775
3-Methoxy-3-methylbutane-1-sulfonyl chloride
CID 86775253
3-Methoxy-3-methylbutane-1-sulfonyl fluoride
CID 122236095
3-Methoxy-3-methylbutane-1-sulfinic acid
CID 130538118
3-Methoxy-3-methylbutane-2-sulfonyl fluoride
CID 165486121
2-Methoxy-2-methylbutane-1-sulfonyl fluoride
CID 165502128
Tert-butyl ethanesulfinate
CID 89144863
2-Methoxy-2-methylbutane-1-sulfonyl chloride
CID 105453268
3-Methoxy-3-methylbutane-2-sulfonyl chloride
CID 130488180
Sodium 2-methoxy-3-methylbutane-1-sulfinate
CID 165450250
2-Methoxy-2-methylpropane-1-sulfinyl chloride
CID 165453646
Sodium (1-methoxycyclobutyl)methanesulfinate
CID 165749267

Frequently Asked Questions

What is the IUPAC name of sodium 3-methoxy-3-methylbutane-1-sulfinate?
The IUPAC name of sodium 3-methoxy-3-methylbutane-1-sulfinate (CID 130538117) is sodium 3-methoxy-3-methylbutane-1-sulfinate.
What is the SMILES notation for sodium 3-methoxy-3-methylbutane-1-sulfinate?
The canonical SMILES for sodium 3-methoxy-3-methylbutane-1-sulfinate is COC(C)(C)CCS(=O)[O-].[Na+].
What is the InChIKey of sodium 3-methoxy-3-methylbutane-1-sulfinate?
The InChIKey is ISMYTIVDXNJTDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14O3S.Na/c1-6(2,9-3)4-5-10(7)8;/h4-5H2,1-3H3,(H,7,8);/q;+1/p-1.
What are the key properties of sodium 3-methoxy-3-methylbutane-1-sulfinate?
sodium 3-methoxy-3-methylbutane-1-sulfinate has a molecular weight of 188.22 g/mol, XLogP of -2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-methoxy-3-methylbutane-1-sulfinate is sourced from PubChem (CID 130538117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).