2-[[(E)-1-phenylprop-1-en-2-yl]disulfanyl]benzoic acid

C16H14O2S2 — CID 154984029

IUPAC2-[[(E)-1-phenylprop-1-en-2-yl]disulfanyl]benzoic acid
SMILESC/C(=C\c1ccccc1)SSc1ccccc1C(=O)O
InChIInChI=1S/C16H14O2S2/c1-12(11-13-7-3-2-4-8-13)19-20-15-10-6-5-9-14(15)16(17)18/h2-11H,1H3,(H,17,18)/b12-11+
InChIKeyAPSFSFMGUFFFCW-VAWYXSNFSA-N
MW302.42 g/mol
LogP5.19
Rot. Bonds5

About 2-[[(E)-1-phenylprop-1-en-2-yl]disulfanyl]benzoic acid

2-[[(E)-1-phenylprop-1-en-2-yl]disulfanyl]benzoic acid (PubChem CID 154984029) has the molecular formula C16H14O2S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-[[(E)-1-phenylprop-1-en-2-yl]disulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-1-phenylprop-1-en-2-yl]disulfanyl]benzoic acid
PubChem CID154984029
Molecular FormulaC16H14O2S2
Molecular Weight302.42 g/mol
Exact Mass302.04
IUPAC Name2-[[(E)-1-phenylprop-1-en-2-yl]disulfanyl]benzoic acid
SMILESC/C(=C\c1ccccc1)SSc1ccccc1C(=O)O
InChIInChI=1S/C16H14O2S2/c1-12(11-13-7-3-2-4-8-13)19-20-15-10-6-5-9-14(15)16(17)18/h2-11H,1H3,(H,17,18)/b12-11+
InChIKeyAPSFSFMGUFFFCW-VAWYXSNFSA-N
XLogP5.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.42
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2,2-dimethylpropanoyl)phenyl]disulfanyl]benzoic acid
CID 58554631
2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenylphosphane
CID 175488218
2-[[(3Z,5Z)-4-carboxyhepta-1,3,5-trien-3-yl]disulfanyl]benzoic acid
CID 171798964
2-(2-carboxyphenyl)sulfanyloxysulfanylbenzoic acid
CID 23514240
2-[6-[(2-carboxyphenyl)disulfanyl]hexyldisulfanyl]benzoic acid;methane
CID 160722778
2-(2-carboxyphenyl)sulfanylpropanedioic acid
CID 2305183
2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenyl(3-triphenylphosphaniumylpropyl)phosphanium
CID 175915427
2-(4-acetylphenyl)sulfanylbenzoic acid
CID 43627891
2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]benzoic acid
CID 12716629
2-(2-methylpropylsulfanyl)benzoic acid
CID 4051770
2-[(Z)-2-carboxyethenyl]sulfanylbenzoic acid
CID 5388812
2-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]sulfanylbenzoic acid
CID 143216600

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-1-phenylprop-1-en-2-yl]disulfanyl]benzoic acid?
The IUPAC name of 2-[[(E)-1-phenylprop-1-en-2-yl]disulfanyl]benzoic acid (CID 154984029) is 2-[[(E)-1-phenylprop-1-en-2-yl]disulfanyl]benzoic acid.
What is the SMILES notation for 2-[[(E)-1-phenylprop-1-en-2-yl]disulfanyl]benzoic acid?
The canonical SMILES for 2-[[(E)-1-phenylprop-1-en-2-yl]disulfanyl]benzoic acid is C/C(=C\c1ccccc1)SSc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(E)-1-phenylprop-1-en-2-yl]disulfanyl]benzoic acid?
The InChIKey is APSFSFMGUFFFCW-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H14O2S2/c1-12(11-13-7-3-2-4-8-13)19-20-15-10-6-5-9-14(15)16(17)18/h2-11H,1H3,(H,17,18)/b12-11+.
What are the key properties of 2-[[(E)-1-phenylprop-1-en-2-yl]disulfanyl]benzoic acid?
2-[[(E)-1-phenylprop-1-en-2-yl]disulfanyl]benzoic acid has a molecular weight of 302.42 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-1-phenylprop-1-en-2-yl]disulfanyl]benzoic acid is sourced from PubChem (CID 154984029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).