sodium [(1S,2R)-2-[(E)-prop-1-enyl]cyclopropyl]methanesulfinate

C7H11NaO2S — CID 162455876

IUPACsodium [(1S,2R)-2-[(E)-prop-1-enyl]cyclopropyl]methanesulfinate
SMILESC/C=C/[C@H]1C[C@@H]1CS(=O)[O-].[Na+]
InChIInChI=1S/C7H12O2S.Na/c1-2-3-6-4-7(6)5-10(8)9;/h2-3,6-7H,4-5H2,1H3,(H,8,9);/q;+1/p-1/b3-2+;/t6-,7+;/m0./s1
InChIKeyFCIUOXXKJPJZLZ-DIHUEGTASA-M
MW182.22 g/mol
LogP-1.92
Rot. Bonds3

About sodium [(1S,2R)-2-[(E)-prop-1-enyl]cyclopropyl]methanesulfinate

sodium [(1S,2R)-2-[(E)-prop-1-enyl]cyclopropyl]methanesulfinate (PubChem CID 162455876) has the molecular formula C7H11NaO2S and a molecular weight of 182.22 g/mol. Its IUPAC name is sodium [(1S,2R)-2-[(E)-prop-1-enyl]cyclopropyl]methanesulfinate.

Molecular Properties

Compound Namesodium [(1S,2R)-2-[(E)-prop-1-enyl]cyclopropyl]methanesulfinate
PubChem CID162455876
Molecular FormulaC7H11NaO2S
Molecular Weight182.22 g/mol
Exact Mass182.04
IUPAC Namesodium [(1S,2R)-2-[(E)-prop-1-enyl]cyclopropyl]methanesulfinate
SMILESC/C=C/[C@H]1C[C@@H]1CS(=O)[O-].[Na+]
InChIInChI=1S/C7H12O2S.Na/c1-2-3-6-4-7(6)5-10(8)9;/h2-3,6-7H,4-5H2,1H3,(H,8,9);/q;+1/p-1/b3-2+;/t6-,7+;/m0./s1
InChIKeyFCIUOXXKJPJZLZ-DIHUEGTASA-M
XLogP-1.92
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 5-1.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium [(1S,2R)-2-[(E)-prop-1-enyl]cyclopropyl]methanesulfinate?
The IUPAC name of sodium [(1S,2R)-2-[(E)-prop-1-enyl]cyclopropyl]methanesulfinate (CID 162455876) is sodium [(1S,2R)-2-[(E)-prop-1-enyl]cyclopropyl]methanesulfinate.
What is the SMILES notation for sodium [(1S,2R)-2-[(E)-prop-1-enyl]cyclopropyl]methanesulfinate?
The canonical SMILES for sodium [(1S,2R)-2-[(E)-prop-1-enyl]cyclopropyl]methanesulfinate is C/C=C/[C@H]1C[C@@H]1CS(=O)[O-].[Na+].
What is the InChIKey of sodium [(1S,2R)-2-[(E)-prop-1-enyl]cyclopropyl]methanesulfinate?
The InChIKey is FCIUOXXKJPJZLZ-DIHUEGTASA-M. The full InChI is InChI=1S/C7H12O2S.Na/c1-2-3-6-4-7(6)5-10(8)9;/h2-3,6-7H,4-5H2,1H3,(H,8,9);/q;+1/p-1/b3-2+;/t6-,7+;/m0./s1.
What are the key properties of sodium [(1S,2R)-2-[(E)-prop-1-enyl]cyclopropyl]methanesulfinate?
sodium [(1S,2R)-2-[(E)-prop-1-enyl]cyclopropyl]methanesulfinate has a molecular weight of 182.22 g/mol, XLogP of -1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(1S,2R)-2-[(E)-prop-1-enyl]cyclopropyl]methanesulfinate is sourced from PubChem (CID 162455876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).