4-[4-(1-sulfanylprop-2-enyl)phenoxy]carbonylbenzenesulfonic acid

C16H14O5S2 — CID 123143176

IUPAC4-[4-(1-sulfanylprop-2-enyl)phenoxy]carbonylbenzenesulfonic acid
SMILESC=CC(S)c1ccc(OC(=O)c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C16H14O5S2/c1-2-15(22)11-3-7-13(8-4-11)21-16(17)12-5-9-14(10-6-12)23(18,19)20/h2-10,15,22H,1H2,(H,18,19,20)
InChIKeyPRYIDCRHSSYXJR-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.31
Rot. Bonds5

About 4-[4-(1-sulfanylprop-2-enyl)phenoxy]carbonylbenzenesulfonic acid

4-[4-(1-sulfanylprop-2-enyl)phenoxy]carbonylbenzenesulfonic acid (PubChem CID 123143176) has the molecular formula C16H14O5S2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-[4-(1-sulfanylprop-2-enyl)phenoxy]carbonylbenzenesulfonic acid.

Molecular Properties

Compound Name4-[4-(1-sulfanylprop-2-enyl)phenoxy]carbonylbenzenesulfonic acid
PubChem CID123143176
Molecular FormulaC16H14O5S2
Molecular Weight350.42 g/mol
Exact Mass350.03
IUPAC Name4-[4-(1-sulfanylprop-2-enyl)phenoxy]carbonylbenzenesulfonic acid
SMILESC=CC(S)c1ccc(OC(=O)c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C16H14O5S2/c1-2-15(22)11-3-7-13(8-4-11)21-16(17)12-5-9-14(10-6-12)23(18,19)20/h2-10,15,22H,1H2,(H,18,19,20)
InChIKeyPRYIDCRHSSYXJR-UHFFFAOYSA-N
XLogP3.31
TPSA80.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-sulfophenoxy)carbonyloxybenzenesulfonic acid
CID 57218544
[4-[4-(4-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 4-methoxybenzoate
CID 2379395
(4-prop-2-enoxyphenyl) 4-prop-2-enoxybenzoate
CID 70257888
4-[2-(4-iodobenzoyl)oxyacetyl]oxybenzenesulfonic acid
CID 170531456
[4-[1,2,2-tris[4-(4-methoxybenzoyl)oxyphenyl]ethyl]phenyl] 4-methoxybenzoate
CID 90143826
4-but-2-enoyloxybenzenesulfonic acid
CID 56635705
4-[2-sulfanyl-2-(4-sulfophenyl)ethanethioyl]benzoic acid
CID 71737434
(4-bromophenyl) 4-methylsulfonylbenzoate
CID 26096451
(4-methylphenyl) 4-propan-2-ylbenzoate
CID 1406523
[4-(4-methoxycarbonyloxybenzoyl)oxyphenyl] 4-methoxycarbonyloxybenzoate
CID 54385395
CID 131871996
CID 131871996
Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1)
CID 57369946

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-sulfanylprop-2-enyl)phenoxy]carbonylbenzenesulfonic acid?
The IUPAC name of 4-[4-(1-sulfanylprop-2-enyl)phenoxy]carbonylbenzenesulfonic acid (CID 123143176) is 4-[4-(1-sulfanylprop-2-enyl)phenoxy]carbonylbenzenesulfonic acid.
What is the SMILES notation for 4-[4-(1-sulfanylprop-2-enyl)phenoxy]carbonylbenzenesulfonic acid?
The canonical SMILES for 4-[4-(1-sulfanylprop-2-enyl)phenoxy]carbonylbenzenesulfonic acid is C=CC(S)c1ccc(OC(=O)c2ccc(S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-(1-sulfanylprop-2-enyl)phenoxy]carbonylbenzenesulfonic acid?
The InChIKey is PRYIDCRHSSYXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5S2/c1-2-15(22)11-3-7-13(8-4-11)21-16(17)12-5-9-14(10-6-12)23(18,19)20/h2-10,15,22H,1H2,(H,18,19,20).
What are the key properties of 4-[4-(1-sulfanylprop-2-enyl)phenoxy]carbonylbenzenesulfonic acid?
4-[4-(1-sulfanylprop-2-enyl)phenoxy]carbonylbenzenesulfonic acid has a molecular weight of 350.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-sulfanylprop-2-enyl)phenoxy]carbonylbenzenesulfonic acid is sourced from PubChem (CID 123143176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).