sodium 4-(2-ethoxyethoxy)-3-propan-2-ylbenzenesulfinate

C13H19NaO4S — CID 165454162

IUPACsodium 4-(2-ethoxyethoxy)-3-propan-2-ylbenzenesulfinate
SMILESCCOCCOc1ccc(S(=O)[O-])cc1C(C)C.[Na+]
InChIInChI=1S/C13H20O4S.Na/c1-4-16-7-8-17-13-6-5-11(18(14)15)9-12(13)10(2)3;/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,15);/q;+1/p-1
InChIKeyVKLKGAQYYDJLQU-UHFFFAOYSA-M
MW294.35 g/mol
LogP-0.53
Rot. Bonds7

About sodium 4-(2-ethoxyethoxy)-3-propan-2-ylbenzenesulfinate

sodium 4-(2-ethoxyethoxy)-3-propan-2-ylbenzenesulfinate (PubChem CID 165454162) has the molecular formula C13H19NaO4S and a molecular weight of 294.35 g/mol. Its IUPAC name is sodium 4-(2-ethoxyethoxy)-3-propan-2-ylbenzenesulfinate.

Molecular Properties

Compound Namesodium 4-(2-ethoxyethoxy)-3-propan-2-ylbenzenesulfinate
PubChem CID165454162
Molecular FormulaC13H19NaO4S
Molecular Weight294.35 g/mol
Exact Mass294.09
IUPAC Namesodium 4-(2-ethoxyethoxy)-3-propan-2-ylbenzenesulfinate
SMILESCCOCCOc1ccc(S(=O)[O-])cc1C(C)C.[Na+]
InChIInChI=1S/C13H20O4S.Na/c1-4-16-7-8-17-13-6-5-11(18(14)15)9-12(13)10(2)3;/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,15);/q;+1/p-1
InChIKeyVKLKGAQYYDJLQU-UHFFFAOYSA-M
XLogP-0.53
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-butoxy-3-propan-2-ylbenzenesulfinate
CID 165449175
1-[2-(2-ethoxyethoxy)-5-methylphenyl]ethanol
CID 43505298
1-[5-chloro-2-(2-ethoxyethoxy)phenyl]-N-ethylethanamine
CID 62074237
sodium 3,4-bis(chloromethoxy)benzenesulfinate
CID 144575235
N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-4-ethoxybutan-1-amine
CID 115402825
4-(2-ethylsulfonylethoxy)-3-propan-2-ylbenzenesulfonyl chloride
CID 61057681
3-propan-2-yl-4-(2-propan-2-yloxyethoxy)benzenesulfonyl chloride
CID 61484808
1-chloro-4-(2-ethoxyethoxy)naphthalene
CID 112769647
4-(2-ethylsulfonylethoxy)-3-propan-2-ylbenzenesulfonamide
CID 61057154
4-bromo-1-[2-(2-methoxyethoxy)ethoxy]-2-propan-2-ylbenzene
CID 113302957
3-(2-ethoxyethoxy)-N-[2-(2-propan-2-ylphenoxy)ethyl]aniline
CID 54801785
1,4-diethoxy-2-propan-2-ylbenzene
CID 129196403

Frequently Asked Questions

What is the IUPAC name of sodium 4-(2-ethoxyethoxy)-3-propan-2-ylbenzenesulfinate?
The IUPAC name of sodium 4-(2-ethoxyethoxy)-3-propan-2-ylbenzenesulfinate (CID 165454162) is sodium 4-(2-ethoxyethoxy)-3-propan-2-ylbenzenesulfinate.
What is the SMILES notation for sodium 4-(2-ethoxyethoxy)-3-propan-2-ylbenzenesulfinate?
The canonical SMILES for sodium 4-(2-ethoxyethoxy)-3-propan-2-ylbenzenesulfinate is CCOCCOc1ccc(S(=O)[O-])cc1C(C)C.[Na+].
What is the InChIKey of sodium 4-(2-ethoxyethoxy)-3-propan-2-ylbenzenesulfinate?
The InChIKey is VKLKGAQYYDJLQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20O4S.Na/c1-4-16-7-8-17-13-6-5-11(18(14)15)9-12(13)10(2)3;/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 4-(2-ethoxyethoxy)-3-propan-2-ylbenzenesulfinate?
sodium 4-(2-ethoxyethoxy)-3-propan-2-ylbenzenesulfinate has a molecular weight of 294.35 g/mol, XLogP of -0.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(2-ethoxyethoxy)-3-propan-2-ylbenzenesulfinate is sourced from PubChem (CID 165454162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).