4,4'-Dithiobiscinnamic Acid

CAT: 0024-sc-210170Size: 1 gDry Ice: NoHazardous: No

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CAT#:0024-sc-210170Size:1 g

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CAS Number

38650-27-0

Chemical Information

4,4'-Dithiobiscinnamic Acid

CAS Number	38650-27-0
PubChem CID	5074017
IUPAC Name	3-[4-[[4-(2-carboxyethenyl)phenyl]disulfanyl]phenyl]prop-2-enoic acid
Molecular Formula	C18H14O4S2
Molecular Weight	358.4
XLogP	3.9
Topological Polar Surface Area	125
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Heavy Atom Count	24
Formal Charge	0
Complexity	429

SMILES

C1=CC(=CC=C1C=CC(=O)O)SSC2=CC=C(C=C2)C=CC(=O)O

InChI

InChI=1S/C18H14O4S2/c19-17(20)11-5-13-1-7-15(8-2-13)23-24-16-9-3-14(4-10-16)6-12-18(21)22/h1-12H,(H,19,20)(H,21,22)

InChIKey

AUSTUSJOMJITTD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 38650-27-0

CID: 5074017

Formula: C18H14O4S2

MW: 358.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	358.4
XLogP3	3.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	358.03335127
Monoisotopic Mass	358.03335127
Topological Polar Surface Area	125 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	429
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	2
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-277680	4,4,4-Trichlorobutyric acid
sc-262191	4,4,4-Trifluorobutyric acid
sc-262191A	4,4,4-Trifluorobutyric acid
sc-349750	4,4-difluoropentanoic acid
sc-349750A	4,4-difluoropentanoic acid
sc-210168	4,4'-Dithiobisbenzoic Acid
sc-217022	4,4'-Dithiobisphenylbutyric Acid
sc-226805	4,4-Difluorocyclohexanecarboxylic acid
sc-487699	4,4'-Isopropylidenediphenoxyacetic acid
sc-485962	4,4'-Biphenyldisulfonic Acid

Catalog	Name
272886-01	4,4'-Dithiobiscinnamic acid
D494225	4,4’-Dithiobiscinnamic Acid
OR1011274-01	4,4',4'',4'''-Methanetetrayltetrabenzoic Acid
OR1001790-01	4,4',4'',4'''-Silanetetrayltetrabenzoic acid
PC3392-01	4,4,4-Trifluorocrotonic acid
OR73423-01	4,4',4''-Nitrilotribenzoic acid
OR0757	4,4,4-Trichlorobutyric acid
PC7292-01	4,4,4-Trifluorobutanoic acid
OR1048070-01	4,4',4''-Phosphanetriyltribenzoic acid
OR91009-01	4,4',4''-Phosphoryltribenzoic acid