sodium 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propane-1-sulfonate

C15H22BNaO6S — CID 175190620

IUPACsodium 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propane-1-sulfonate
SMILESCC1(C)OB(c2ccc(OCCCS(=O)(=O)[O-])cc2)OC1(C)C.[Na+]
InChIInChI=1S/C15H23BO6S.Na/c1-14(2)15(3,4)22-16(21-14)12-6-8-13(9-7-12)20-10-5-11-23(17,18)19;/h6-9H,5,10-11H2,1-4H3,(H,17,18,19);/q;+1/p-1
InChIKeyKVFRXRMKQCQOKF-UHFFFAOYSA-M
MW364.20 g/mol
LogP-1.70
Rot. Bonds6

About sodium 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propane-1-sulfonate

sodium 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propane-1-sulfonate (PubChem CID 175190620) has the molecular formula C15H22BNaO6S and a molecular weight of 364.20 g/mol. Its IUPAC name is sodium 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propane-1-sulfonate
PubChem CID175190620
Molecular FormulaC15H22BNaO6S
Molecular Weight364.20 g/mol
Exact Mass364.11
IUPAC Namesodium 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propane-1-sulfonate
SMILESCC1(C)OB(c2ccc(OCCCS(=O)(=O)[O-])cc2)OC1(C)C.[Na+]
InChIInChI=1S/C15H23BO6S.Na/c1-14(2)15(3,4)22-16(21-14)12-6-8-13(9-7-12)20-10-5-11-23(17,18)19;/h6-9H,5,10-11H2,1-4H3,(H,17,18,19);/q;+1/p-1
InChIKeyKVFRXRMKQCQOKF-UHFFFAOYSA-M
XLogP-1.70
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 5-1.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane
CID 130161708
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-1-amine
CID 58473538
2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl formate
CID 142390817
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate
CID 140882037
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl benzenesulfonate
CID 86661967
1-methylsulfonyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperazine
CID 58354667
2-[4-(2-methoxy-2-methylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169243364
2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249624
3-[4-(4-methoxyphenyl)phenoxy]propane-1-sulfonate
CID 101477557
tert-butyl 2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]acetate
CID 140881958
4,4,5,5-tetramethyl-2-[4-[2-(1-phenylethoxy)ethoxy]phenyl]-1,3,2-dioxaborolane
CID 113249657
ethane;2-methoxy-N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]ethanamine
CID 145410141

Frequently Asked Questions

What is the IUPAC name of sodium 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propane-1-sulfonate?
The IUPAC name of sodium 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propane-1-sulfonate (CID 175190620) is sodium 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propane-1-sulfonate.
What is the SMILES notation for sodium 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propane-1-sulfonate?
The canonical SMILES for sodium 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propane-1-sulfonate is CC1(C)OB(c2ccc(OCCCS(=O)(=O)[O-])cc2)OC1(C)C.[Na+].
What is the InChIKey of sodium 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propane-1-sulfonate?
The InChIKey is KVFRXRMKQCQOKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H23BO6S.Na/c1-14(2)15(3,4)22-16(21-14)12-6-8-13(9-7-12)20-10-5-11-23(17,18)19;/h6-9H,5,10-11H2,1-4H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propane-1-sulfonate?
sodium 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propane-1-sulfonate has a molecular weight of 364.20 g/mol, XLogP of -1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propane-1-sulfonate is sourced from PubChem (CID 175190620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).