sodium 4-(2-cyanopropan-2-yl)benzenesulfinate

C10H10NNaO2S — CID 165455328

IUPACsodium 4-(2-cyanopropan-2-yl)benzenesulfinate
SMILESCC(C)(C#N)c1ccc(S(=O)[O-])cc1.[Na+]
InChIInChI=1S/C10H11NO2S.Na/c1-10(2,7-11)8-3-5-9(6-4-8)14(12)13;/h3-6H,1-2H3,(H,12,13);/q;+1/p-1
InChIKeyCLOWTNAQUVLKMP-UHFFFAOYSA-M
MW231.25 g/mol
LogP-1.27
Rot. Bonds2

About sodium 4-(2-cyanopropan-2-yl)benzenesulfinate

sodium 4-(2-cyanopropan-2-yl)benzenesulfinate (PubChem CID 165455328) has the molecular formula C10H10NNaO2S and a molecular weight of 231.25 g/mol. Its IUPAC name is sodium 4-(2-cyanopropan-2-yl)benzenesulfinate.

Molecular Properties

Compound Namesodium 4-(2-cyanopropan-2-yl)benzenesulfinate
PubChem CID165455328
Molecular FormulaC10H10NNaO2S
Molecular Weight231.25 g/mol
Exact Mass231.03
IUPAC Namesodium 4-(2-cyanopropan-2-yl)benzenesulfinate
SMILESCC(C)(C#N)c1ccc(S(=O)[O-])cc1.[Na+]
InChIInChI=1S/C10H11NO2S.Na/c1-10(2,7-11)8-3-5-9(6-4-8)14(12)13;/h3-6H,1-2H3,(H,12,13);/q;+1/p-1
InChIKeyCLOWTNAQUVLKMP-UHFFFAOYSA-M
XLogP-1.27
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-1.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(2-cyanopropan-2-yl)benzenesulfinate?
The IUPAC name of sodium 4-(2-cyanopropan-2-yl)benzenesulfinate (CID 165455328) is sodium 4-(2-cyanopropan-2-yl)benzenesulfinate.
What is the SMILES notation for sodium 4-(2-cyanopropan-2-yl)benzenesulfinate?
The canonical SMILES for sodium 4-(2-cyanopropan-2-yl)benzenesulfinate is CC(C)(C#N)c1ccc(S(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-(2-cyanopropan-2-yl)benzenesulfinate?
The InChIKey is CLOWTNAQUVLKMP-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11NO2S.Na/c1-10(2,7-11)8-3-5-9(6-4-8)14(12)13;/h3-6H,1-2H3,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 4-(2-cyanopropan-2-yl)benzenesulfinate?
sodium 4-(2-cyanopropan-2-yl)benzenesulfinate has a molecular weight of 231.25 g/mol, XLogP of -1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(2-cyanopropan-2-yl)benzenesulfinate is sourced from PubChem (CID 165455328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).