N-diethoxyphosphoryl-N-(1,2,2-trichloroethenyl)benzenesulfonamide

C12H15Cl3NO5PS — CID 11247240

IUPACN-diethoxyphosphoryl-N-(1,2,2-trichloroethenyl)benzenesulfonamide
SMILESCCOP(=O)(OCC)N(C(Cl)=C(Cl)Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15Cl3NO5PS/c1-3-20-22(17,21-4-2)16(12(15)11(13)14)23(18,19)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
InChIKeyDRSQGRYWBIEJPN-UHFFFAOYSA-N
MW422.65 g/mol
LogP4.70
Rot. Bonds8

About N-diethoxyphosphoryl-N-(1,2,2-trichloroethenyl)benzenesulfonamide

N-diethoxyphosphoryl-N-(1,2,2-trichloroethenyl)benzenesulfonamide (PubChem CID 11247240) has the molecular formula C12H15Cl3NO5PS and a molecular weight of 422.65 g/mol. Its IUPAC name is N-diethoxyphosphoryl-N-(1,2,2-trichloroethenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-diethoxyphosphoryl-N-(1,2,2-trichloroethenyl)benzenesulfonamide
PubChem CID11247240
Molecular FormulaC12H15Cl3NO5PS
Molecular Weight422.65 g/mol
Exact Mass420.95
IUPAC NameN-diethoxyphosphoryl-N-(1,2,2-trichloroethenyl)benzenesulfonamide
SMILESCCOP(=O)(OCC)N(C(Cl)=C(Cl)Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15Cl3NO5PS/c1-3-20-22(17,21-4-2)16(12(15)11(13)14)23(18,19)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
InChIKeyDRSQGRYWBIEJPN-UHFFFAOYSA-N
XLogP4.70
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.65
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-diethoxyphosphinothioyl-N-methylbenzenesulfonamide
CID 54452615
N-diethoxyphosphoryl-1,1,1-trifluoro-N-phenylmethanesulfonamide
CID 10498785
2-[ethoxy(phenyl)phosphoryl]-1-phenylethanone
CID 929448
(2,2,2-trichloro-1-diethoxyphosphorylethyl) benzenesulfonate
CID 4065494
(benzenesulfonyl-diethoxyphosphoryl-fluoromethyl)phosphonic acid
CID 54283121
ethyl N-(benzenesulfonyl)-N-propan-2-ylcarbamate
CID 54135692
ethyl (1Z)-N-(benzenesulfonyl)-N-methylethanehydrazonate
CID 71813563
N-benzyl-N-diethoxyphosphorylethanamine
CID 13268716
N-tert-butyl-N-(methoxymethyl)benzenesulfonamide
CID 69186977
[ethoxy-[ethoxy(phenyl)phosphoryl]oxyphosphoryl]benzene
CID 23415634
N,N-dipropylbenzenesulfonamide
CID 4053954
[(Z)-1-chloro-2-diethoxyphosphorylethenyl]benzene
CID 5357177

Frequently Asked Questions

What is the IUPAC name of N-diethoxyphosphoryl-N-(1,2,2-trichloroethenyl)benzenesulfonamide?
The IUPAC name of N-diethoxyphosphoryl-N-(1,2,2-trichloroethenyl)benzenesulfonamide (CID 11247240) is N-diethoxyphosphoryl-N-(1,2,2-trichloroethenyl)benzenesulfonamide.
What is the SMILES notation for N-diethoxyphosphoryl-N-(1,2,2-trichloroethenyl)benzenesulfonamide?
The canonical SMILES for N-diethoxyphosphoryl-N-(1,2,2-trichloroethenyl)benzenesulfonamide is CCOP(=O)(OCC)N(C(Cl)=C(Cl)Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-diethoxyphosphoryl-N-(1,2,2-trichloroethenyl)benzenesulfonamide?
The InChIKey is DRSQGRYWBIEJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl3NO5PS/c1-3-20-22(17,21-4-2)16(12(15)11(13)14)23(18,19)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3.
What are the key properties of N-diethoxyphosphoryl-N-(1,2,2-trichloroethenyl)benzenesulfonamide?
N-diethoxyphosphoryl-N-(1,2,2-trichloroethenyl)benzenesulfonamide has a molecular weight of 422.65 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-diethoxyphosphoryl-N-(1,2,2-trichloroethenyl)benzenesulfonamide is sourced from PubChem (CID 11247240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).