(2,4,5-trichlorophenyl) N-chlorosulfonylcarbamate

C7H3Cl4NO4S — CID 116799063

IUPAC(2,4,5-trichlorophenyl) N-chlorosulfonylcarbamate
SMILESO=C(NS(=O)(=O)Cl)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C7H3Cl4NO4S/c8-3-1-5(10)6(2-4(3)9)16-7(13)12-17(11,14)15/h1-2H,(H,12,13)
InChIKeySAXMMKUPRNMGNU-UHFFFAOYSA-N
MW338.98 g/mol
LogP3.22
Rot. Bonds2

About (2,4,5-trichlorophenyl) N-chlorosulfonylcarbamate

(2,4,5-trichlorophenyl) N-chlorosulfonylcarbamate (PubChem CID 116799063) has the molecular formula C7H3Cl4NO4S and a molecular weight of 338.98 g/mol. Its IUPAC name is (2,4,5-trichlorophenyl) N-chlorosulfonylcarbamate.

Molecular Properties

Compound Name(2,4,5-trichlorophenyl) N-chlorosulfonylcarbamate
PubChem CID116799063
Molecular FormulaC7H3Cl4NO4S
Molecular Weight338.98 g/mol
Exact Mass336.85
IUPAC Name(2,4,5-trichlorophenyl) N-chlorosulfonylcarbamate
SMILESO=C(NS(=O)(=O)Cl)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C7H3Cl4NO4S/c8-3-1-5(10)6(2-4(3)9)16-7(13)12-17(11,14)15/h1-2H,(H,12,13)
InChIKeySAXMMKUPRNMGNU-UHFFFAOYSA-N
XLogP3.22
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.98
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2,4,5-trichlorophenyl) N-[(E)-2-[(2,4,5-trichlorophenoxy)carbonylamino]ethenyl]carbamate
CID 3033549
(5-chloro-2-methylphenyl) N-chlorosulfonylcarbamate
CID 116799170
(2-fluoro-5-methylphenyl) N-chlorosulfonylcarbamate
CID 116799167
(4-chloro-3,5-dimethylphenyl) N-chlorosulfonylcarbamate
CID 116799118
(2-fluorophenyl) N-chlorosulfonylcarbamate
CID 88948321
(5-bromo-2,3-difluorophenyl) N-chlorosulfonylcarbamate
CID 107103008
(2,4,5-trichlorophenyl) N-(2,4-dichlorophenyl)carbamate
CID 4086863
(2,4,6-tribromophenyl) N-chlorosulfonylcarbamate
CID 116799018
(4-cyano-2-fluorophenyl) N-chlorosulfonylcarbamate
CID 107669992
(2,4,5-trichlorophenyl) N-(2,4-dimethylphenyl)carbamate
CID 3311503
(2,4,5-trichlorophenyl) cyclopropanecarboxylate
CID 91694706
(2,4,5-trichlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 13055275

Frequently Asked Questions

What is the IUPAC name of (2,4,5-trichlorophenyl) N-chlorosulfonylcarbamate?
The IUPAC name of (2,4,5-trichlorophenyl) N-chlorosulfonylcarbamate (CID 116799063) is (2,4,5-trichlorophenyl) N-chlorosulfonylcarbamate.
What is the SMILES notation for (2,4,5-trichlorophenyl) N-chlorosulfonylcarbamate?
The canonical SMILES for (2,4,5-trichlorophenyl) N-chlorosulfonylcarbamate is O=C(NS(=O)(=O)Cl)Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of (2,4,5-trichlorophenyl) N-chlorosulfonylcarbamate?
The InChIKey is SAXMMKUPRNMGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl4NO4S/c8-3-1-5(10)6(2-4(3)9)16-7(13)12-17(11,14)15/h1-2H,(H,12,13).
What are the key properties of (2,4,5-trichlorophenyl) N-chlorosulfonylcarbamate?
(2,4,5-trichlorophenyl) N-chlorosulfonylcarbamate has a molecular weight of 338.98 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5-trichlorophenyl) N-chlorosulfonylcarbamate is sourced from PubChem (CID 116799063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).