sodium [1-(difluoromethyl)cyclopropyl]methanesulfinate

C5H7F2NaO2S — CID 165449182

IUPACsodium [1-(difluoromethyl)cyclopropyl]methanesulfinate
SMILESO=S([O-])CC1(C(F)F)CC1.[Na+]
InChIInChI=1S/C5H8F2O2S.Na/c6-4(7)5(1-2-5)3-10(8)9;/h4H,1-3H2,(H,8,9);/q;+1/p-1
InChIKeyUYZCBTXNPZPLBO-UHFFFAOYSA-M
MW192.16 g/mol
LogP-2.09
Rot. Bonds3

About sodium [1-(difluoromethyl)cyclopropyl]methanesulfinate

sodium [1-(difluoromethyl)cyclopropyl]methanesulfinate (PubChem CID 165449182) has the molecular formula C5H7F2NaO2S and a molecular weight of 192.16 g/mol. Its IUPAC name is sodium [1-(difluoromethyl)cyclopropyl]methanesulfinate.

Molecular Properties

Compound Namesodium [1-(difluoromethyl)cyclopropyl]methanesulfinate
PubChem CID165449182
Molecular FormulaC5H7F2NaO2S
Molecular Weight192.16 g/mol
Exact Mass192.00
IUPAC Namesodium [1-(difluoromethyl)cyclopropyl]methanesulfinate
SMILESO=S([O-])CC1(C(F)F)CC1.[Na+]
InChIInChI=1S/C5H8F2O2S.Na/c6-4(7)5(1-2-5)3-10(8)9;/h4H,1-3H2,(H,8,9);/q;+1/p-1
InChIKeyUYZCBTXNPZPLBO-UHFFFAOYSA-M
XLogP-2.09
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.16
LogP ≤ 5-2.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium [1-(difluoromethyl)cyclopropyl]methanesulfinate?
The IUPAC name of sodium [1-(difluoromethyl)cyclopropyl]methanesulfinate (CID 165449182) is sodium [1-(difluoromethyl)cyclopropyl]methanesulfinate.
What is the SMILES notation for sodium [1-(difluoromethyl)cyclopropyl]methanesulfinate?
The canonical SMILES for sodium [1-(difluoromethyl)cyclopropyl]methanesulfinate is O=S([O-])CC1(C(F)F)CC1.[Na+].
What is the InChIKey of sodium [1-(difluoromethyl)cyclopropyl]methanesulfinate?
The InChIKey is UYZCBTXNPZPLBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8F2O2S.Na/c6-4(7)5(1-2-5)3-10(8)9;/h4H,1-3H2,(H,8,9);/q;+1/p-1.
What are the key properties of sodium [1-(difluoromethyl)cyclopropyl]methanesulfinate?
sodium [1-(difluoromethyl)cyclopropyl]methanesulfinate has a molecular weight of 192.16 g/mol, XLogP of -2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [1-(difluoromethyl)cyclopropyl]methanesulfinate is sourced from PubChem (CID 165449182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).