ISDA: 9QXI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JA9

IUPAC Name: 2,5-dichlorothiophene-3-sulfonic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccsc1

InChI: InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H

InChI Key: YTPLMLYBLZKORZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C4 H2 Cl2 O3 S2

Molecular weight: 233.093

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2,5-bis(chloranyl)thiophene-3-sulfonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C4H2Cl2O3S2/c5-3-1-2(4(6)10-3)11(7,8)9/h1H,(H,7,8,9)
InChIKey	InChI	1.06	UMQSLMSNBMTPJY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O[S](=O)(=O)c1cc(Cl)sc1Cl
SMILES	CACTVS	3.385	O[S](=O)(=O)c1cc(Cl)sc1Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c(c(sc1Cl)Cl)S(=O)(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1c(c(sc1Cl)Cl)S(=O)(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	10585695
SureChEMBL	SCHEMBL301846