sodium 4-(2,2-dimethylpropanoyloxy)benzenesulfonate

C11H13NaO5S — CID 23717480

IUPACsodium 4-(2,2-dimethylpropanoyloxy)benzenesulfonate
SMILESCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C11H14O5S.Na/c1-11(2,3)10(12)16-8-4-6-9(7-5-8)17(13,14)15;/h4-7H,1-3H3,(H,13,14,15);/q;+1/p-1
InChIKeyYJWRXNUCTLGRAC-UHFFFAOYSA-M
MW280.28 g/mol
LogP-1.45
Rot. Bonds2

About sodium 4-(2,2-dimethylpropanoyloxy)benzenesulfonate

sodium 4-(2,2-dimethylpropanoyloxy)benzenesulfonate (PubChem CID 23717480) has the molecular formula C11H13NaO5S and a molecular weight of 280.28 g/mol. Its IUPAC name is sodium 4-(2,2-dimethylpropanoyloxy)benzenesulfonate.

Molecular Properties

Compound Namesodium 4-(2,2-dimethylpropanoyloxy)benzenesulfonate
PubChem CID23717480
Molecular FormulaC11H13NaO5S
Molecular Weight280.28 g/mol
Exact Mass280.04
IUPAC Namesodium 4-(2,2-dimethylpropanoyloxy)benzenesulfonate
SMILESCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C11H14O5S.Na/c1-11(2,3)10(12)16-8-4-6-9(7-5-8)17(13,14)15;/h4-7H,1-3H3,(H,13,14,15);/q;+1/p-1
InChIKeyYJWRXNUCTLGRAC-UHFFFAOYSA-M
XLogP-1.45
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-1.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 4-(2,2-dimethylpropanoyloxy)benzenesulfonate?
The IUPAC name of sodium 4-(2,2-dimethylpropanoyloxy)benzenesulfonate (CID 23717480) is sodium 4-(2,2-dimethylpropanoyloxy)benzenesulfonate.
What is the SMILES notation for sodium 4-(2,2-dimethylpropanoyloxy)benzenesulfonate?
The canonical SMILES for sodium 4-(2,2-dimethylpropanoyloxy)benzenesulfonate is CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-(2,2-dimethylpropanoyloxy)benzenesulfonate?
The InChIKey is YJWRXNUCTLGRAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14O5S.Na/c1-11(2,3)10(12)16-8-4-6-9(7-5-8)17(13,14)15;/h4-7H,1-3H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 4-(2,2-dimethylpropanoyloxy)benzenesulfonate?
sodium 4-(2,2-dimethylpropanoyloxy)benzenesulfonate has a molecular weight of 280.28 g/mol, XLogP of -1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(2,2-dimethylpropanoyloxy)benzenesulfonate is sourced from PubChem (CID 23717480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).