DDD01035881

CAT: 0127-BUP21297-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP21297-02Size:10 mg

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CAS Number

1396858-56-2

Synonyms

DDD 01035881

Purity

=98%

Smiles

O=S(=O)(NCC1(O)C=2C=CC=CC2OCC1)C=3SC(Br)=CC3

Chemical Information

5-bromo-N-((4-hydroxychroman-4-yl)methyl)thiophene-2-sulfonamide

CAS Number	1396858-56-2
PubChem CID	71788951
IUPAC Name	5-bromo-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]thiophene-2-sulfonamide
Molecular Formula	C14H14BrNO4S2
Molecular Weight	404.3
XLogP	2.7
Topological Polar Surface Area	112
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	22
Formal Charge	0
Complexity	498

SMILES

C1COC2=CC=CC=C2C1(CNS(=O)(=O)C3=CC=C(S3)Br)O

InChI

InChI=1S/C14H14BrNO4S2/c15-12-5-6-13(21-12)22(18,19)16-9-14(17)7-8-20-11-4-2-1-3-10(11)14/h1-6,16-17H,7-9H2

InChIKey

MWDONLSMHPIZJI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1396858-56-2

CID: 71788951

Formula: C14H14BrNO4S2

MW: 404.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	404.3
XLogP3	2.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	402.95476
Monoisotopic Mass	402.95476
Topological Polar Surface Area	112 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	498
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
GTR19208934-01	DDD01035881