4-(2-but-2-enoyloxyethoxy)benzenesulfinate

C12H13O5S- — CID 174520207

IUPAC4-(2-but-2-enoyloxyethoxy)benzenesulfinate
SMILESCC=CC(=O)OCCOc1ccc(S(=O)[O-])cc1
InChIInChI=1S/C12H14O5S/c1-2-3-12(13)17-9-8-16-10-4-6-11(7-5-10)18(14)15/h2-7H,8-9H2,1H3,(H,14,15)/p-1
InChIKeyJSCYEFTXAIQPNG-UHFFFAOYSA-M
MW269.30 g/mol
LogP1.42
Rot. Bonds6

About 4-(2-but-2-enoyloxyethoxy)benzenesulfinate

4-(2-but-2-enoyloxyethoxy)benzenesulfinate (PubChem CID 174520207) has the molecular formula C12H13O5S- and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-(2-but-2-enoyloxyethoxy)benzenesulfinate.

Molecular Properties

Compound Name4-(2-but-2-enoyloxyethoxy)benzenesulfinate
PubChem CID174520207
Molecular FormulaC12H13O5S-
Molecular Weight269.30 g/mol
Exact Mass269.05
IUPAC Name4-(2-but-2-enoyloxyethoxy)benzenesulfinate
SMILESCC=CC(=O)OCCOc1ccc(S(=O)[O-])cc1
InChIInChI=1S/C12H14O5S/c1-2-3-12(13)17-9-8-16-10-4-6-11(7-5-10)18(14)15/h2-7H,8-9H2,1H3,(H,14,15)/p-1
InChIKeyJSCYEFTXAIQPNG-UHFFFAOYSA-M
XLogP1.42
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-(3-but-2-enoyloxypropoxy)benzoic acid
CID 57190413
2-(4-bromophenoxy)ethyl (2E,4E)-hexa-2,4-dienoate
CID 55314879
4-[4-(prop-2-enoyloxymethoxy)phenyl]benzenesulfinate
CID 21361886
2-[(E)-but-2-enoyl]oxyethyl (E)-but-2-enoate;ethane-1,2-diol
CID 87089825
2-phenylethyl (E)-but-2-enoate
CID 5354304
6-[4-[2-[4-(6-but-2-enoyloxyhexoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]hexyl but-2-enoate
CID 168867077
6-[4-[9-[4-(6-but-2-enoyloxyhexoxy)phenyl]fluoren-9-yl]phenoxy]hexyl but-2-enoate
CID 168867072
2-but-2-enoyloxyethyl 4-(dimethylamino)benzoate
CID 141413988
4-O-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] 1-O-methyl (E)-but-2-enedioate
CID 152542710
4-(2-ethylbutoxy)benzenesulfinate
CID 153445446
4-but-2-enoyloxybutan-2-yl sulfite
CID 174948487
2-(2-methoxyethoxy)ethyl (Z)-but-2-enoate
CID 5385708

Frequently Asked Questions

What is the IUPAC name of 4-(2-but-2-enoyloxyethoxy)benzenesulfinate?
The IUPAC name of 4-(2-but-2-enoyloxyethoxy)benzenesulfinate (CID 174520207) is 4-(2-but-2-enoyloxyethoxy)benzenesulfinate.
What is the SMILES notation for 4-(2-but-2-enoyloxyethoxy)benzenesulfinate?
The canonical SMILES for 4-(2-but-2-enoyloxyethoxy)benzenesulfinate is CC=CC(=O)OCCOc1ccc(S(=O)[O-])cc1.
What is the InChIKey of 4-(2-but-2-enoyloxyethoxy)benzenesulfinate?
The InChIKey is JSCYEFTXAIQPNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14O5S/c1-2-3-12(13)17-9-8-16-10-4-6-11(7-5-10)18(14)15/h2-7H,8-9H2,1H3,(H,14,15)/p-1.
What are the key properties of 4-(2-but-2-enoyloxyethoxy)benzenesulfinate?
4-(2-but-2-enoyloxyethoxy)benzenesulfinate has a molecular weight of 269.30 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-but-2-enoyloxyethoxy)benzenesulfinate is sourced from PubChem (CID 174520207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).