4,4'-Dithiobisbenzoic acid

CAT: 0926-FD22559-01Size: 10 gDry Ice: NoHazardous: No

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CAT#:0926-FD22559-01Size:10 g

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CAS Number

1155-51-7

MDL Number

MFCD00045857

Smiles

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

Molecular Formula

C14H10O4S2

Molecular Weight

306.36 g/mol

Controlled

Chemical Information

4,4'-Dithiodibenzoic acid

structure in first source

CAS Number	1155-51-7
PubChem CID	308480
IUPAC Name	4-[(4-carboxyphenyl)disulfanyl]benzoic acid
Molecular Formula	C14H10O4S2
Molecular Weight	306.4
XLogP	3.1
Topological Polar Surface Area	125
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Heavy Atom Count	20
Formal Charge	0
Complexity	311

SMILES

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

InChI

InChI=1S/C14H10O4S2/c15-13(16)9-1-5-11(6-2-9)19-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,15,16)(H,17,18)

InChIKey

GAMSSMZJKUMFEY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1155-51-7

CID: 308480

Formula: C14H10O4S2

MW: 306.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	306.4
XLogP3	3.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	306.00205114
Monoisotopic Mass	306.00205114
Topological Polar Surface Area	125 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	311
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
FD22557-01	2,2'-Dithiobisbenzoic acid
FN31014-01	4,4',4''-Nitrilotribenzoic acid
FD54832-01	4,4'-Dibenzoic acid
FD164906	4,4-Difluorpentanoic acid
FB62322-01	4,4'-Biphenyldiboronic acid
FB02682-01	4,4'-Biphenyldisulfonic acid
FD99575	4,4-Difluorocyclohexaneacetic acid
FD155718-01	4,4'-Azobis (4-cyanovaleric acid)
GLC55920-01	[4,4'-Bioxane]-4-carboxylic acid
FA53897-01	4- (4-Acetamidophenyl) -4-oxobutanoic acid

Catalog	Name
272883-01	4,4'-Dithiobisbenzoic acid
TRC-D494210-500MG	4,4'-Dithiobisbenzoic Acid Dimethyl Ester
D3780-25C	4,4'-Dithiobisbenzoic Acid, Technical Grade
D3780-25E	4,4'-Dithiobisbenzoic Acid, Dimethyl Ester
TRC-D493990-25G	2,2'-Dithiobisbenzoic Acid
sc-209691	3,3'-Dithiobisbenzoic Acid
TRC-D493992-25MG	2,2'-Dithiobisbenzoic-13C12 Acid
272884-01	3,3'-Dithiobisbenzoic acid, technical grade
OR1011274-01	4,4',4'',4'''-Methanetetrayltetrabenzoic Acid
OR1001790-01	4,4',4'',4'''-Silanetetrayltetrabenzoic acid