4-[4-(prop-2-enoyloxymethoxy)phenyl]benzenesulfinate

C16H13O5S- — CID 21361886

IUPAC4-[4-(prop-2-enoyloxymethoxy)phenyl]benzenesulfinate
SMILESC=CC(=O)OCOc1ccc(-c2ccc(S(=O)[O-])cc2)cc1
InChIInChI=1S/C16H14O5S/c1-2-16(17)21-11-20-14-7-3-12(4-8-14)13-5-9-15(10-6-13)22(18)19/h2-10H,1,11H2,(H,18,19)/p-1
InChIKeyQTOICVBUWMCACT-UHFFFAOYSA-M
MW317.34 g/mol
LogP2.66
Rot. Bonds6

About 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzenesulfinate

4-[4-(prop-2-enoyloxymethoxy)phenyl]benzenesulfinate (PubChem CID 21361886) has the molecular formula C16H13O5S- and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzenesulfinate.

Molecular Properties

Compound Name4-[4-(prop-2-enoyloxymethoxy)phenyl]benzenesulfinate
PubChem CID21361886
Molecular FormulaC16H13O5S-
Molecular Weight317.34 g/mol
Exact Mass317.05
IUPAC Name4-[4-(prop-2-enoyloxymethoxy)phenyl]benzenesulfinate
SMILESC=CC(=O)OCOc1ccc(-c2ccc(S(=O)[O-])cc2)cc1
InChIInChI=1S/C16H14O5S/c1-2-16(17)21-11-20-14-7-3-12(4-8-14)13-5-9-15(10-6-13)22(18)19/h2-10H,1,11H2,(H,18,19)/p-1
InChIKeyQTOICVBUWMCACT-UHFFFAOYSA-M
XLogP2.66
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-[4-(methoxymethoxy)phenyl]phenoxy]methyl prop-2-enoate
CID 59281810
[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 90051323
[4-(4-isocyanophenyl)phenoxy]methyl prop-2-enoate
CID 58722719
[2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 59181099
methane;4-(prop-2-enoyloxymethoxy)benzoic acid
CID 158280789
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
[4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]phenyl] 4-(2-oxobut-3-enoxy)benzoate
CID 58309233
methane;[4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]phenoxy]methyl prop-2-enoate
CID 157445975
[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylphenyl] 4-prop-2-enoxybenzoate
CID 129081661
[4-(1-methylindol-2-yl)phenoxy]methyl prop-2-enoate
CID 153303390
2-[4-(4-carbonochloridoylphenyl)phenoxy]ethyl prop-2-enoate
CID 15789891
[4-(2-hydroxy-2-methylpropanoyl)phenoxy]methyl prop-2-enoate
CID 155152868

Frequently Asked Questions

What is the IUPAC name of 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzenesulfinate?
The IUPAC name of 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzenesulfinate (CID 21361886) is 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzenesulfinate.
What is the SMILES notation for 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzenesulfinate?
The canonical SMILES for 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzenesulfinate is C=CC(=O)OCOc1ccc(-c2ccc(S(=O)[O-])cc2)cc1.
What is the InChIKey of 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzenesulfinate?
The InChIKey is QTOICVBUWMCACT-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14O5S/c1-2-16(17)21-11-20-14-7-3-12(4-8-14)13-5-9-15(10-6-13)22(18)19/h2-10H,1,11H2,(H,18,19)/p-1.
What are the key properties of 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzenesulfinate?
4-[4-(prop-2-enoyloxymethoxy)phenyl]benzenesulfinate has a molecular weight of 317.34 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzenesulfinate is sourced from PubChem (CID 21361886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).