Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1)

C11H14NaO5S — CID 57369946

IUPAC—
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);
InChIKeyJCVVXFURBCOCQJ-UHFFFAOYSA-N
MW281.28 g/mol
LogP1.50
Rot. Bonds2

About Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1)

Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1) (PubChem CID 57369946) has the molecular formula C11H14NaO5S and a molecular weight of 281.28 g/mol.

Molecular Properties

Compound NamePropanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1)
PubChem CID57369946
Molecular FormulaC11H14NaO5S
Molecular Weight281.28 g/mol
Exact Mass281.05
IUPAC Name—
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);
InChIKeyJCVVXFURBCOCQJ-UHFFFAOYSA-N
XLogP1.50
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-sulfophenoxy)carbonyloxybenzenesulfonic acid
CID 57218544
[4-(4-methylphenyl)phenyl] 2,2-dimethylpropanoate
CID 19166233
4-(1,1-dihydroxyethoxy)benzenesulfonic acid
CID 19090283
4-but-2-enoyloxybenzenesulfonic acid
CID 56635705
3-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 129035770
4-[(3R)-3,5,5-trimethylhexanoyl]oxybenzenesulfonic acid
CID 134158447
4-(2-bromoacetyl)oxybenzenesulfonic acid
CID 88855110
[4-(4-bromophenyl)phenyl] 2,2-dimethylpropanoate
CID 22447512
CID 131871996
CID 131871996
[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] 2,2-dimethylpropanoate
CID 15941816
carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992
[4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-1-(4-methoxyphenyl)ethyl]phenyl] 2,2-dimethylpropanoate
CID 142863748

Frequently Asked Questions

What is the IUPAC name of Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1)?
The IUPAC name of Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1) (CID 57369946) is not available.
What is the SMILES notation for Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1)?
The canonical SMILES for Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1) is CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)O)cc1.[Na].
What is the InChIKey of Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1)?
The InChIKey is JCVVXFURBCOCQJ-UHFFFAOYSA-N. 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);.
What are the key properties of Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1)?
Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1) has a molecular weight of 281.28 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1) is sourced from PubChem (CID 57369946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).