SW155246

CAT: 0926-VRA09279-03Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-VRA09279-03Size:100 mg

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CAS Number

420092-79-1

MDL Number

MFCD01165393

Smiles

C1=CC=C2C (=C1) C (=CC=C2O) NS (=O) (=O) C3=CC (=C (C=C3) Cl) [N+] (=O) [O-]

Molecular Formula

C16H11ClN2O5S

Molecular Weight

378.79 g/mol

Controlled

Chemical Information

4-chloro-N-(4-hydroxynaphthalen-1-yl)-3-nitrobenzenesulfonamide

CAS Number	420092-79-1
PubChem CID	3718032
IUPAC Name	4-chloro-N-(4-hydroxynaphthalen-1-yl)-3-nitrobenzenesulfonamide
Molecular Formula	C16H11ClN2O5S
Molecular Weight	378.8
XLogP	3.8
Topological Polar Surface Area	121
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	25
Formal Charge	0
Complexity	590

SMILES

C1=CC=C2C(=C1)C(=CC=C2O)NS(=O)(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]

InChI

InChI=1S/C16H11ClN2O5S/c17-13-6-5-10(9-15(13)19(21)22)25(23,24)18-14-7-8-16(20)12-4-2-1-3-11(12)14/h1-9,18,20H

InChIKey

JDYDEJYIVZNWQU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 420092-79-1

CID: 3718032

Formula: C16H11ClN2O5S

MW: 378.8

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	378.8
XLogP3	3.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	378.0077203
Monoisotopic Mass	378.0077203
Topological Polar Surface Area	121 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	590
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