sodium 2-(2-methylprop-2-enoyloxy)benzenesulfonate

C10H9NaO5S — CID 23690021

IUPACsodium 2-(2-methylprop-2-enoyloxy)benzenesulfonate
SMILESC=C(C)C(=O)Oc1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H10O5S.Na/c1-7(2)10(11)15-8-5-3-4-6-9(8)16(12,13)14;/h3-6H,1H2,2H3,(H,12,13,14);/q;+1/p-1
InChIKeyHHHFOFALLICHSO-UHFFFAOYSA-M
MW264.23 g/mol
LogP-1.92
Rot. Bonds3

About sodium 2-(2-methylprop-2-enoyloxy)benzenesulfonate

sodium 2-(2-methylprop-2-enoyloxy)benzenesulfonate (PubChem CID 23690021) has the molecular formula C10H9NaO5S and a molecular weight of 264.23 g/mol. Its IUPAC name is sodium 2-(2-methylprop-2-enoyloxy)benzenesulfonate.

Molecular Properties

Compound Namesodium 2-(2-methylprop-2-enoyloxy)benzenesulfonate
PubChem CID23690021
Molecular FormulaC10H9NaO5S
Molecular Weight264.23 g/mol
Exact Mass264.01
IUPAC Namesodium 2-(2-methylprop-2-enoyloxy)benzenesulfonate
SMILESC=C(C)C(=O)Oc1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H10O5S.Na/c1-7(2)10(11)15-8-5-3-4-6-9(8)16(12,13)14;/h3-6H,1H2,2H3,(H,12,13,14);/q;+1/p-1
InChIKeyHHHFOFALLICHSO-UHFFFAOYSA-M
XLogP-1.92
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 5-1.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 2-(2-methylprop-2-enoxy)benzenesulfonate
CID 23690904
2-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)benzenesulfonate
CID 102393226
(2-acetylphenyl) 2-methylprop-2-enoate
CID 19877902
[2-[1,2,2-tris[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 162511991
sodium 2-prop-1-en-2-ylbenzenesulfonate
CID 23706375
sodium 2-(3-phenylprop-2-enoyloxy)benzenesulfonate
CID 141120826
sodium 2-(trifluoromethoxy)benzenesulfonate
CID 112705039
(2-ethenylphenyl) 2-methylprop-2-enoate
CID 19607397
sodium 2-(2,2,3-trimethylhexanoyloxy)benzenesulfonate
CID 23706247
(2-carbonochloridoylphenyl) 2-methylprop-2-enoate
CID 100943837
2-acetyloxybenzenesulfonate;dimethyl(nonyl)azanium
CID 142670795
[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;methyl sulfate
CID 175695890

Frequently Asked Questions

What is the IUPAC name of sodium 2-(2-methylprop-2-enoyloxy)benzenesulfonate?
The IUPAC name of sodium 2-(2-methylprop-2-enoyloxy)benzenesulfonate (CID 23690021) is sodium 2-(2-methylprop-2-enoyloxy)benzenesulfonate.
What is the SMILES notation for sodium 2-(2-methylprop-2-enoyloxy)benzenesulfonate?
The canonical SMILES for sodium 2-(2-methylprop-2-enoyloxy)benzenesulfonate is C=C(C)C(=O)Oc1ccccc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(2-methylprop-2-enoyloxy)benzenesulfonate?
The InChIKey is HHHFOFALLICHSO-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10O5S.Na/c1-7(2)10(11)15-8-5-3-4-6-9(8)16(12,13)14;/h3-6H,1H2,2H3,(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium 2-(2-methylprop-2-enoyloxy)benzenesulfonate?
sodium 2-(2-methylprop-2-enoyloxy)benzenesulfonate has a molecular weight of 264.23 g/mol, XLogP of -1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2-methylprop-2-enoyloxy)benzenesulfonate is sourced from PubChem (CID 23690021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).