2-[2-(2-sulfooxypropan-2-yl)phenyl]ethyl prop-2-enoate

C14H18O6S — CID 141175379

IUPAC2-[2-(2-sulfooxypropan-2-yl)phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1ccccc1C(C)(C)OS(=O)(=O)O
InChIInChI=1S/C14H18O6S/c1-4-13(15)19-10-9-11-7-5-6-8-12(11)14(2,3)20-21(16,17)18/h4-8H,1,9-10H2,2-3H3,(H,16,17,18)
InChIKeyDMZMEQOMUBJTSQ-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.01
Rot. Bonds7

About 2-[2-(2-sulfooxypropan-2-yl)phenyl]ethyl prop-2-enoate

2-[2-(2-sulfooxypropan-2-yl)phenyl]ethyl prop-2-enoate (PubChem CID 141175379) has the molecular formula C14H18O6S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-[2-(2-sulfooxypropan-2-yl)phenyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[2-(2-sulfooxypropan-2-yl)phenyl]ethyl prop-2-enoate
PubChem CID141175379
Molecular FormulaC14H18O6S
Molecular Weight314.36 g/mol
Exact Mass314.08
IUPAC Name2-[2-(2-sulfooxypropan-2-yl)phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1ccccc1C(C)(C)OS(=O)(=O)O
InChIInChI=1S/C14H18O6S/c1-4-13(15)19-10-9-11-7-5-6-8-12(11)14(2,3)20-21(16,17)18/h4-8H,1,9-10H2,2-3H3,(H,16,17,18)
InChIKeyDMZMEQOMUBJTSQ-UHFFFAOYSA-N
XLogP2.01
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z,5R)-5-hydroxy-5-phenylhex-2-enoate
CID 11999994
ethyl (E)-5-hydroxy-5-phenylhex-2-enoate
CID 13247339
(1R,5Z,8R)-8-hydroxy-1-methyl-1,2,7,8-tetrahydro-3-benzoxecin-4-one
CID 102084449
ethyl (E)-3-[2-(2-methoxy-2-methylbutyl)phenyl]prop-2-enoate
CID 102199696
(2R,8S)-8-hydroxy-2-methyl-1,2,7,8-tetrahydro-3-benzoxecin-4-one
CID 134855880
butyl (E)-3-[2-(2-hydroxy-2-methylpropyl)phenyl]prop-2-enoate
CID 146162669
[(5R,9R)-5-acetyloxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl] acetate
CID 154716793
[3-(Acetyloxymethyl)-4-methylphenyl]methyl acetate
CID 349106
(5-Hydroxy-5-phenylhexyl) acetate
CID 10513988
2-[3-(2-Acetyloxypropan-2-yl)phenyl]propan-2-yl acetate
CID 14325456
[(1E,3E)-1-[2-(1-acetyloxy-5-hydroxypentyl)phenyl]trideca-1,3-dien-5-yl] acetate
CID 15925217
CID 18551472
CID 18551472

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-sulfooxypropan-2-yl)phenyl]ethyl prop-2-enoate?
The IUPAC name of 2-[2-(2-sulfooxypropan-2-yl)phenyl]ethyl prop-2-enoate (CID 141175379) is 2-[2-(2-sulfooxypropan-2-yl)phenyl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[2-(2-sulfooxypropan-2-yl)phenyl]ethyl prop-2-enoate?
The canonical SMILES for 2-[2-(2-sulfooxypropan-2-yl)phenyl]ethyl prop-2-enoate is C=CC(=O)OCCc1ccccc1C(C)(C)OS(=O)(=O)O.
What is the InChIKey of 2-[2-(2-sulfooxypropan-2-yl)phenyl]ethyl prop-2-enoate?
The InChIKey is DMZMEQOMUBJTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6S/c1-4-13(15)19-10-9-11-7-5-6-8-12(11)14(2,3)20-21(16,17)18/h4-8H,1,9-10H2,2-3H3,(H,16,17,18).
What are the key properties of 2-[2-(2-sulfooxypropan-2-yl)phenyl]ethyl prop-2-enoate?
2-[2-(2-sulfooxypropan-2-yl)phenyl]ethyl prop-2-enoate has a molecular weight of 314.36 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-sulfooxypropan-2-yl)phenyl]ethyl prop-2-enoate is sourced from PubChem (CID 141175379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).