sodium 2,3,4,5,6-pentamethylbenzenesulfinate

C11H15NaO2S — CID 114287113

IUPACsodium 2,3,4,5,6-pentamethylbenzenesulfinate
SMILESCc1c(C)c(C)c(S(=O)[O-])c(C)c1C.[Na+]
InChIInChI=1S/C11H16O2S.Na/c1-6-7(2)9(4)11(14(12)13)10(5)8(6)3;/h1-5H3,(H,12,13);/q;+1/p-1
InChIKeyMNVLWACTRAWTOW-UHFFFAOYSA-M
MW234.30 g/mol
LogP-0.53
Rot. Bonds1

About sodium 2,3,4,5,6-pentamethylbenzenesulfinate

sodium 2,3,4,5,6-pentamethylbenzenesulfinate (PubChem CID 114287113) has the molecular formula C11H15NaO2S and a molecular weight of 234.30 g/mol. Its IUPAC name is sodium 2,3,4,5,6-pentamethylbenzenesulfinate.

Molecular Properties

Compound Namesodium 2,3,4,5,6-pentamethylbenzenesulfinate
PubChem CID114287113
Molecular FormulaC11H15NaO2S
Molecular Weight234.30 g/mol
Exact Mass234.07
IUPAC Namesodium 2,3,4,5,6-pentamethylbenzenesulfinate
SMILESCc1c(C)c(C)c(S(=O)[O-])c(C)c1C.[Na+]
InChIInChI=1S/C11H16O2S.Na/c1-6-7(2)9(4)11(14(12)13)10(5)8(6)3;/h1-5H3,(H,12,13);/q;+1/p-1
InChIKeyMNVLWACTRAWTOW-UHFFFAOYSA-M
XLogP-0.53
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 5-0.53
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 2,3,4,5,6-pentamethylbenzenesulfinate?
The IUPAC name of sodium 2,3,4,5,6-pentamethylbenzenesulfinate (CID 114287113) is sodium 2,3,4,5,6-pentamethylbenzenesulfinate.
What is the SMILES notation for sodium 2,3,4,5,6-pentamethylbenzenesulfinate?
The canonical SMILES for sodium 2,3,4,5,6-pentamethylbenzenesulfinate is Cc1c(C)c(C)c(S(=O)[O-])c(C)c1C.[Na+].
What is the InChIKey of sodium 2,3,4,5,6-pentamethylbenzenesulfinate?
The InChIKey is MNVLWACTRAWTOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16O2S.Na/c1-6-7(2)9(4)11(14(12)13)10(5)8(6)3;/h1-5H3,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 2,3,4,5,6-pentamethylbenzenesulfinate?
sodium 2,3,4,5,6-pentamethylbenzenesulfinate has a molecular weight of 234.30 g/mol, XLogP of -0.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3,4,5,6-pentamethylbenzenesulfinate is sourced from PubChem (CID 114287113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).