CAS 40899-71-6 1-(Phenylsulfonyl)-1H-indole (HCID 315017)

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Basic information

CAS: 40899-71-6
Standard SMILES: O=S(=O)(c1ccccc1)n1ccc2ccccc21
InChIKey: VDWLCYCWLIKWBV-UHFFFAOYSA-N
Molecular formula: C14H11NO2S
Average molar mass: 257.31 g/mol
Monoisotopic mass: 257.05104977

Names & identifiers

Preferred name: 1-(Phenylsulfonyl)-1H-indole
IUPAC: 1-(benzenesulfonyl)indole
English name: 1-(PHENYLSULFONYL)INDOLE
Molecular formula: C14H11NO2S
Molecular weight: 257.31

Names & synonyms

1-(Phenylsulfonyl)-1H-indoleRefChem:428283642-614-740899-71-61-(Phenylsulfonyl)indole1-(benzenesulfonyl)indole1-(benzenesulfonyl)-1H-indoleMFCD001343181-phenylsulfonyl-1H-indoleC14H11NO2S1-phenylsulfonylindole1-Benzenesulfonyl-1H-indole

Show more names

NSC 683530NSC 2370401-BENZENESULPHONYLINDOLE1-(PHENYLSULPHONYL)INDOLE1-(Phenylsulfonyl)indole 98%

CHEMBL82224NSC683530N-PhenylsulfonylindoleNSC237040(phenylsulfonyl)indoleL-PhenylsulfonylindoleN-phenylsulfonyl indole1-Phenylsulfonyl-indole

Database identifiers

CAS: 40899-71-6
PubChem CID: 315017
DTXSID: DTXSID60311068
ChEMBL: CHEMBL82224
ChEBI: CHEBI:121042
EC Number: 642-614-7
Nikkaji: J275.219K

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 47.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 18
Formal charge: 0
Complexity: 381

Physicochemical properties

Melting point: 78 · 78-80 °C(lit.)
Boiling point: 192 °C · 192°C 3mm
Density: 1.26 · 1.26±0.1 g/cm3(Predicted)
Flash point: 192 °C/3mm · 192°C/3mm
storage temp.: Sealed in dry,Room Temperature
Appearance: White to off-white Solid
BRN: 1286712 · 1286712
InChI: InChI=1S/C14H11NO2S/c16-18(17,13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)15/h1-11H
InChIKey: VDWLCYCWLIKWBV-UHFFFAOYSA-N
SMILES: N1(S(C2=CC=CC=C2)(=O)=O)C2=C(C=CC=C2)C=C1
CAS DataBase Reference: 40899 · 40899-71-6(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (66.7%)

Safety data

wgk: 3
hs_code: 29339900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 22-24/25-37/39-26
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Precautionary statements

Chemistry & industry

Applications

UsesReactant for preparation of:Antiplasmodial agentsAntifungal agentsAnti HIV-1 agentsAgonists of the histamine H4 receptorAntibacterial agentsCamalexin analogsCDK inhibitors and cytotoxic agentsHistone Deacetylase inhibitors