2-[[(3Z,5Z)-4-carboxyhepta-1,3,5-trien-3-yl]disulfanyl]benzoic acid

C15H14O4S2 — CID 171798964

IUPAC2-[[(3Z,5Z)-4-carboxyhepta-1,3,5-trien-3-yl]disulfanyl]benzoic acid
SMILESC=C/C(SSc1ccccc1C(=O)O)=C(\C=C/C)C(=O)O
InChIInChI=1S/C15H14O4S2/c1-3-7-10(14(16)17)12(4-2)20-21-13-9-6-5-8-11(13)15(18)19/h3-9H,2H2,1H3,(H,16,17)(H,18,19)/b7-3-,12-10-
InChIKeyCYTJTZOYZPJQDJ-WJTDARIZSA-N
MW322.41 g/mol
LogP4.23
Rot. Bonds7

About 2-[[(3Z,5Z)-4-carboxyhepta-1,3,5-trien-3-yl]disulfanyl]benzoic acid

2-[[(3Z,5Z)-4-carboxyhepta-1,3,5-trien-3-yl]disulfanyl]benzoic acid (PubChem CID 171798964) has the molecular formula C15H14O4S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-[[(3Z,5Z)-4-carboxyhepta-1,3,5-trien-3-yl]disulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[[(3Z,5Z)-4-carboxyhepta-1,3,5-trien-3-yl]disulfanyl]benzoic acid
PubChem CID171798964
Molecular FormulaC15H14O4S2
Molecular Weight322.41 g/mol
Exact Mass322.03
IUPAC Name2-[[(3Z,5Z)-4-carboxyhepta-1,3,5-trien-3-yl]disulfanyl]benzoic acid
SMILESC=C/C(SSc1ccccc1C(=O)O)=C(\C=C/C)C(=O)O
InChIInChI=1S/C15H14O4S2/c1-3-7-10(14(16)17)12(4-2)20-21-13-9-6-5-8-11(13)15(18)19/h3-9H,2H2,1H3,(H,16,17)(H,18,19)/b7-3-,12-10-
InChIKeyCYTJTZOYZPJQDJ-WJTDARIZSA-N
XLogP4.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-1-phenylprop-1-en-2-yl]disulfanyl]benzoic acid
CID 154984029
2-(1-anilinoethylidene)pent-3-enoic acid
CID 141217041
2-[[2-(2,2-dimethylpropanoyl)phenyl]disulfanyl]benzoic acid
CID 58554631
2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenylphosphane
CID 175488218
hexanedioic acid;phthalic acid;prop-1-ene
CID 70426340
2-[(Z)-2-carboxyethenyl]sulfanylbenzoic acid
CID 5388812
2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenyl(3-triphenylphosphaniumylpropyl)phosphanium
CID 175915427
phthalic acid;prop-2-enamide
CID 89485931
2-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]sulfanylbenzoic acid
CID 143216600
2-(trichloromethylsulfanyl)benzoic acid
CID 141187779
2-[(2-carboxyphenyl)-ethylidene-λ4-sulfanyl]sulfanylbenzoic acid
CID 90822823
(2Z,4Z)-3-bromo-2-ethenyl-1-phenylhexa-2,4-dien-1-one
CID 142152358

Frequently Asked Questions

What is the IUPAC name of 2-[[(3Z,5Z)-4-carboxyhepta-1,3,5-trien-3-yl]disulfanyl]benzoic acid?
The IUPAC name of 2-[[(3Z,5Z)-4-carboxyhepta-1,3,5-trien-3-yl]disulfanyl]benzoic acid (CID 171798964) is 2-[[(3Z,5Z)-4-carboxyhepta-1,3,5-trien-3-yl]disulfanyl]benzoic acid.
What is the SMILES notation for 2-[[(3Z,5Z)-4-carboxyhepta-1,3,5-trien-3-yl]disulfanyl]benzoic acid?
The canonical SMILES for 2-[[(3Z,5Z)-4-carboxyhepta-1,3,5-trien-3-yl]disulfanyl]benzoic acid is C=C/C(SSc1ccccc1C(=O)O)=C(\C=C/C)C(=O)O.
What is the InChIKey of 2-[[(3Z,5Z)-4-carboxyhepta-1,3,5-trien-3-yl]disulfanyl]benzoic acid?
The InChIKey is CYTJTZOYZPJQDJ-WJTDARIZSA-N. The full InChI is InChI=1S/C15H14O4S2/c1-3-7-10(14(16)17)12(4-2)20-21-13-9-6-5-8-11(13)15(18)19/h3-9H,2H2,1H3,(H,16,17)(H,18,19)/b7-3-,12-10-.
What are the key properties of 2-[[(3Z,5Z)-4-carboxyhepta-1,3,5-trien-3-yl]disulfanyl]benzoic acid?
2-[[(3Z,5Z)-4-carboxyhepta-1,3,5-trien-3-yl]disulfanyl]benzoic acid has a molecular weight of 322.41 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3Z,5Z)-4-carboxyhepta-1,3,5-trien-3-yl]disulfanyl]benzoic acid is sourced from PubChem (CID 171798964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).