sodium 4-butoxy-3-propan-2-ylbenzenesulfinate

C13H19NaO3S — CID 165449175

IUPACsodium 4-butoxy-3-propan-2-ylbenzenesulfinate
SMILESCCCCOc1ccc(S(=O)[O-])cc1C(C)C.[Na+]
InChIInChI=1S/C13H20O3S.Na/c1-4-5-8-16-13-7-6-11(17(14)15)9-12(13)10(2)3;/h6-7,9-10H,4-5,8H2,1-3H3,(H,14,15);/q;+1/p-1
InChIKeyNOGYDSLLRBKADD-UHFFFAOYSA-M
MW278.35 g/mol
LogP0.23
Rot. Bonds6

About sodium 4-butoxy-3-propan-2-ylbenzenesulfinate

sodium 4-butoxy-3-propan-2-ylbenzenesulfinate (PubChem CID 165449175) has the molecular formula C13H19NaO3S and a molecular weight of 278.35 g/mol. Its IUPAC name is sodium 4-butoxy-3-propan-2-ylbenzenesulfinate.

Molecular Properties

Compound Namesodium 4-butoxy-3-propan-2-ylbenzenesulfinate
PubChem CID165449175
Molecular FormulaC13H19NaO3S
Molecular Weight278.35 g/mol
Exact Mass278.10
IUPAC Namesodium 4-butoxy-3-propan-2-ylbenzenesulfinate
SMILESCCCCOc1ccc(S(=O)[O-])cc1C(C)C.[Na+]
InChIInChI=1S/C13H20O3S.Na/c1-4-5-8-16-13-7-6-11(17(14)15)9-12(13)10(2)3;/h6-7,9-10H,4-5,8H2,1-3H3,(H,14,15);/q;+1/p-1
InChIKeyNOGYDSLLRBKADD-UHFFFAOYSA-M
XLogP0.23
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-ethoxyethoxy)-3-propan-2-ylbenzenesulfinate
CID 165454162
4-butoxy-N-(2-hydroxyethyl)-3-propan-2-ylbenzenesulfonamide
CID 50876538
4-butoxy-N-[(1R)-1-phenylethyl]-3-propan-2-ylbenzenesulfonamide
CID 124680588
1-(4-butoxy-3-propan-2-ylphenyl)sulfonylpyrrolidine
CID 16645261
6-octoxynaphthalene-2-sulfinate
CID 57010538
sodium 3,4-bis(chloromethoxy)benzenesulfinate
CID 144575235
N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]pentan-1-amine
CID 115402876
3-butan-2-yl-4-pentoxybenzenesulfonyl chloride
CID 43134446
(1R)-1-(2-butoxy-5-chlorophenyl)ethanamine
CID 63366602
4-(2-ethylsulfonylethoxy)-3-propan-2-ylbenzenesulfonyl chloride
CID 61057681
4-(2-ethylsulfonylethoxy)-3-propan-2-ylbenzenesulfonamide
CID 61057154
1,4-diethoxy-2-propan-2-ylbenzene
CID 129196403

Frequently Asked Questions

What is the IUPAC name of sodium 4-butoxy-3-propan-2-ylbenzenesulfinate?
The IUPAC name of sodium 4-butoxy-3-propan-2-ylbenzenesulfinate (CID 165449175) is sodium 4-butoxy-3-propan-2-ylbenzenesulfinate.
What is the SMILES notation for sodium 4-butoxy-3-propan-2-ylbenzenesulfinate?
The canonical SMILES for sodium 4-butoxy-3-propan-2-ylbenzenesulfinate is CCCCOc1ccc(S(=O)[O-])cc1C(C)C.[Na+].
What is the InChIKey of sodium 4-butoxy-3-propan-2-ylbenzenesulfinate?
The InChIKey is NOGYDSLLRBKADD-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20O3S.Na/c1-4-5-8-16-13-7-6-11(17(14)15)9-12(13)10(2)3;/h6-7,9-10H,4-5,8H2,1-3H3,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 4-butoxy-3-propan-2-ylbenzenesulfinate?
sodium 4-butoxy-3-propan-2-ylbenzenesulfinate has a molecular weight of 278.35 g/mol, XLogP of 0.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-butoxy-3-propan-2-ylbenzenesulfinate is sourced from PubChem (CID 165449175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).