sodium [1-(cyclopenten-1-ylmethylsulfonyl)cyclopentyl]methanesulfinate

C12H19NaO4S2 — CID 101363685

IUPACsodium [1-(cyclopenten-1-ylmethylsulfonyl)cyclopentyl]methanesulfinate
SMILESO=S([O-])CC1(S(=O)(=O)CC2=CCCC2)CCCC1.[Na+]
InChIInChI=1S/C12H20O4S2.Na/c13-17(14)10-12(7-3-4-8-12)18(15,16)9-11-5-1-2-6-11;/h5H,1-4,6-10H2,(H,13,14);/q;+1/p-1
InChIKeyOOUHFHFDTSNSJS-UHFFFAOYSA-M
MW314.40 g/mol
LogP-1.29
Rot. Bonds5

About sodium [1-(cyclopenten-1-ylmethylsulfonyl)cyclopentyl]methanesulfinate

sodium [1-(cyclopenten-1-ylmethylsulfonyl)cyclopentyl]methanesulfinate (PubChem CID 101363685) has the molecular formula C12H19NaO4S2 and a molecular weight of 314.40 g/mol. Its IUPAC name is sodium [1-(cyclopenten-1-ylmethylsulfonyl)cyclopentyl]methanesulfinate.

Molecular Properties

Compound Namesodium [1-(cyclopenten-1-ylmethylsulfonyl)cyclopentyl]methanesulfinate
PubChem CID101363685
Molecular FormulaC12H19NaO4S2
Molecular Weight314.40 g/mol
Exact Mass314.06
IUPAC Namesodium [1-(cyclopenten-1-ylmethylsulfonyl)cyclopentyl]methanesulfinate
SMILESO=S([O-])CC1(S(=O)(=O)CC2=CCCC2)CCCC1.[Na+]
InChIInChI=1S/C12H20O4S2.Na/c13-17(14)10-12(7-3-4-8-12)18(15,16)9-11-5-1-2-6-11;/h5H,1-4,6-10H2,(H,13,14);/q;+1/p-1
InChIKeyOOUHFHFDTSNSJS-UHFFFAOYSA-M
XLogP-1.29
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 5-1.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1E,8E)-6lambda6,13lambda6-dithiatricyclo[9.3.0.04,8]tetradeca-1,8-diene 6,6,13,13-tetraoxide
CID 139250136
5,5-dimethyl-4-propyl-2H-thiophene 1,1-dioxide
CID 54283063
2-Methyl-2-(3-methylbut-2-enyl)thiolane 1,1-dioxide
CID 54350371
[1-(Cyclopenten-1-ylmethylsulfonyl)cyclopentyl]methanesulfinic acid
CID 101363686

Frequently Asked Questions

What is the IUPAC name of sodium [1-(cyclopenten-1-ylmethylsulfonyl)cyclopentyl]methanesulfinate?
The IUPAC name of sodium [1-(cyclopenten-1-ylmethylsulfonyl)cyclopentyl]methanesulfinate (CID 101363685) is sodium [1-(cyclopenten-1-ylmethylsulfonyl)cyclopentyl]methanesulfinate.
What is the SMILES notation for sodium [1-(cyclopenten-1-ylmethylsulfonyl)cyclopentyl]methanesulfinate?
The canonical SMILES for sodium [1-(cyclopenten-1-ylmethylsulfonyl)cyclopentyl]methanesulfinate is O=S([O-])CC1(S(=O)(=O)CC2=CCCC2)CCCC1.[Na+].
What is the InChIKey of sodium [1-(cyclopenten-1-ylmethylsulfonyl)cyclopentyl]methanesulfinate?
The InChIKey is OOUHFHFDTSNSJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20O4S2.Na/c13-17(14)10-12(7-3-4-8-12)18(15,16)9-11-5-1-2-6-11;/h5H,1-4,6-10H2,(H,13,14);/q;+1/p-1.
What are the key properties of sodium [1-(cyclopenten-1-ylmethylsulfonyl)cyclopentyl]methanesulfinate?
sodium [1-(cyclopenten-1-ylmethylsulfonyl)cyclopentyl]methanesulfinate has a molecular weight of 314.40 g/mol, XLogP of -1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [1-(cyclopenten-1-ylmethylsulfonyl)cyclopentyl]methanesulfinate is sourced from PubChem (CID 101363685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).