sodium 2-(2-methylprop-2-enoxy)benzenesulfonate

C10H11NaO4S — CID 23690904

IUPACsodium 2-(2-methylprop-2-enoxy)benzenesulfonate
SMILESC=C(C)COc1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H12O4S.Na/c1-8(2)7-14-9-5-3-4-6-10(9)15(11,12)13;/h3-6H,1,7H2,2H3,(H,11,12,13);/q;+1/p-1
InChIKeyLGXBUKNXWDWEGR-UHFFFAOYSA-M
MW250.25 g/mol
LogP-1.45
Rot. Bonds4

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

sodium 2-(2-methylprop-2-enoxy)benzenesulfonate (PubChem CID 23690904) has the molecular formula C10H11NaO4S and a molecular weight of 250.25 g/mol. Its IUPAC name is sodium 2-(2-methylprop-2-enoxy)benzenesulfonate.

Molecular Properties

Compound Namesodium 2-(2-methylprop-2-enoxy)benzenesulfonate
PubChem CID23690904
Molecular FormulaC10H11NaO4S
Molecular Weight250.25 g/mol
Exact Mass250.03
IUPAC Namesodium 2-(2-methylprop-2-enoxy)benzenesulfonate
SMILESC=C(C)COc1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H12O4S.Na/c1-8(2)7-14-9-5-3-4-6-10(9)15(11,12)13;/h3-6H,1,7H2,2H3,(H,11,12,13);/q;+1/p-1
InChIKeyLGXBUKNXWDWEGR-UHFFFAOYSA-M
XLogP-1.45
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-1.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(2-methylprop-2-enoxy)benzene
CID 10878622
sodium 2-(2-methylprop-2-enoyloxy)benzenesulfonate
CID 23690021
calcium bis(2-prop-2-enoxybenzenesulfonate)
CID 87177371
1-methyl-2-(2-methylprop-2-enoxy)benzene
CID 4157656
sodium 2-prop-1-en-2-ylbenzenesulfonate
CID 23706375
sodium 2-[(4-fluorophenyl)methoxy]benzenesulfonate
CID 141013409
sodium 2-(trifluoromethoxy)benzenesulfonate
CID 112705039
sodium 2-(6-prop-2-enoyloxyhexoxy)benzenesulfonate
CID 159239707
2-[2-(2-methylprop-2-enoxy)phenyl]propan-2-amine
CID 117294143
1,5-bis(2-methylprop-2-enoxy)anthracene-9,10-dione
CID 11131833
1-(2-methylprop-2-enoxy)-2-phenylbenzene
CID 70267118
2,2-dimethyl-N-[2-(2-methylprop-2-enoxy)phenyl]propanamide
CID 17113228

Frequently Asked Questions

What is the IUPAC name of sodium 2-(2-methylprop-2-enoxy)benzenesulfonate?
The IUPAC name of sodium 2-(2-methylprop-2-enoxy)benzenesulfonate (CID 23690904) is sodium 2-(2-methylprop-2-enoxy)benzenesulfonate.
What is the SMILES notation for sodium 2-(2-methylprop-2-enoxy)benzenesulfonate?
The canonical SMILES for sodium 2-(2-methylprop-2-enoxy)benzenesulfonate is C=C(C)COc1ccccc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(2-methylprop-2-enoxy)benzenesulfonate?
The InChIKey is LGXBUKNXWDWEGR-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O4S.Na/c1-8(2)7-14-9-5-3-4-6-10(9)15(11,12)13;/h3-6H,1,7H2,2H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 2-(2-methylprop-2-enoxy)benzenesulfonate?
sodium 2-(2-methylprop-2-enoxy)benzenesulfonate has a molecular weight of 250.25 g/mol, XLogP of -1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2-methylprop-2-enoxy)benzenesulfonate is sourced from PubChem (CID 23690904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).