3-methoxy-2-(3-phenylsulfanylphenoxy)prop-2-enoic acid

C16H14O4S — CID 67855467

IUPAC3-methoxy-2-(3-phenylsulfanylphenoxy)prop-2-enoic acid
SMILESCOC=C(Oc1cccc(Sc2ccccc2)c1)C(=O)O
InChIInChI=1S/C16H14O4S/c1-19-11-15(16(17)18)20-12-6-5-9-14(10-12)21-13-7-3-2-4-8-13/h2-11H,1H3,(H,17,18)
InChIKeyDNBHFOHHWVOORX-UHFFFAOYSA-N
MW302.35 g/mol
LogP3.79
Rot. Bonds6

About 3-methoxy-2-(3-phenylsulfanylphenoxy)prop-2-enoic acid

3-methoxy-2-(3-phenylsulfanylphenoxy)prop-2-enoic acid (PubChem CID 67855467) has the molecular formula C16H14O4S and a molecular weight of 302.35 g/mol. Its IUPAC name is 3-methoxy-2-(3-phenylsulfanylphenoxy)prop-2-enoic acid.

Molecular Properties

Compound Name3-methoxy-2-(3-phenylsulfanylphenoxy)prop-2-enoic acid
PubChem CID67855467
Molecular FormulaC16H14O4S
Molecular Weight302.35 g/mol
Exact Mass302.06
IUPAC Name3-methoxy-2-(3-phenylsulfanylphenoxy)prop-2-enoic acid
SMILESCOC=C(Oc1cccc(Sc2ccccc2)c1)C(=O)O
InChIInChI=1S/C16H14O4S/c1-19-11-15(16(17)18)20-12-6-5-9-14(10-12)21-13-7-3-2-4-8-13/h2-11H,1H3,(H,17,18)
InChIKeyDNBHFOHHWVOORX-UHFFFAOYSA-N
XLogP3.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3-phenylsulfanylphenyl) phosphanylformate
CID 20789561
[3-(4-formylphenyl)sulfanylphenyl] acetate
CID 59601633
[3-[3-(2-methylprop-2-enoyloxy)phenyl]sulfanylphenyl] 2-methylprop-2-enoate
CID 22602097
1,3-dimethoxy-5-phenylsulfanylbenzene
CID 122365183
methoxymethane;phenylsulfanylbenzene
CID 175087336
1,3-bis[(3-phenylsulfanylphenyl)sulfanyl]benzene
CID 21413042
methyl 2-[2-(3-phenoxyphenyl)sulfanylphenyl]acetate
CID 15125730
2-(3-acetylphenoxy)-3-hydroxyprop-2-enoic acid
CID 141002958
1-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethanone
CID 58014066
(Z)-2-phenoxypent-2-enoic acid
CID 70559179
3-(3-dimethoxyphosphinothioyloxyphenyl)sulfanylphenol
CID 164684283
4-[3-[3-(3,4-dicarboxyphenoxy)phenyl]sulfanylphenoxy]phthalic acid
CID 18419929

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(3-phenylsulfanylphenoxy)prop-2-enoic acid?
The IUPAC name of 3-methoxy-2-(3-phenylsulfanylphenoxy)prop-2-enoic acid (CID 67855467) is 3-methoxy-2-(3-phenylsulfanylphenoxy)prop-2-enoic acid.
What is the SMILES notation for 3-methoxy-2-(3-phenylsulfanylphenoxy)prop-2-enoic acid?
The canonical SMILES for 3-methoxy-2-(3-phenylsulfanylphenoxy)prop-2-enoic acid is COC=C(Oc1cccc(Sc2ccccc2)c1)C(=O)O.
What is the InChIKey of 3-methoxy-2-(3-phenylsulfanylphenoxy)prop-2-enoic acid?
The InChIKey is DNBHFOHHWVOORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4S/c1-19-11-15(16(17)18)20-12-6-5-9-14(10-12)21-13-7-3-2-4-8-13/h2-11H,1H3,(H,17,18).
What are the key properties of 3-methoxy-2-(3-phenylsulfanylphenoxy)prop-2-enoic acid?
3-methoxy-2-(3-phenylsulfanylphenoxy)prop-2-enoic acid has a molecular weight of 302.35 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(3-phenylsulfanylphenoxy)prop-2-enoic acid is sourced from PubChem (CID 67855467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).