[2-chloro-4-(chloromethyl)phenyl] N,N-dimethylsulfamate

C9H11Cl2NO3S — CID 21044470

IUPAC[2-chloro-4-(chloromethyl)phenyl] N,N-dimethylsulfamate
SMILESCN(C)S(=O)(=O)Oc1ccc(CCl)cc1Cl
InChIInChI=1S/C9H11Cl2NO3S/c1-12(2)16(13,14)15-9-4-3-7(6-10)5-8(9)11/h3-5H,6H2,1-2H3
InChIKeyNEQBBISFTTUQBK-UHFFFAOYSA-N
MW284.16 g/mol
LogP2.26
Rot. Bonds4

About [2-chloro-4-(chloromethyl)phenyl] N,N-dimethylsulfamate

[2-chloro-4-(chloromethyl)phenyl] N,N-dimethylsulfamate (PubChem CID 21044470) has the molecular formula C9H11Cl2NO3S and a molecular weight of 284.16 g/mol. Its IUPAC name is [2-chloro-4-(chloromethyl)phenyl] N,N-dimethylsulfamate.

Molecular Properties

Compound Name[2-chloro-4-(chloromethyl)phenyl] N,N-dimethylsulfamate
PubChem CID21044470
Molecular FormulaC9H11Cl2NO3S
Molecular Weight284.16 g/mol
Exact Mass282.98
IUPAC Name[2-chloro-4-(chloromethyl)phenyl] N,N-dimethylsulfamate
SMILESCN(C)S(=O)(=O)Oc1ccc(CCl)cc1Cl
InChIInChI=1S/C9H11Cl2NO3S/c1-12(2)16(13,14)15-9-4-3-7(6-10)5-8(9)11/h3-5H,6H2,1-2H3
InChIKeyNEQBBISFTTUQBK-UHFFFAOYSA-N
XLogP2.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.16
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-(chloromethyl)-2-methoxyphenyl] N,N-dimethylsulfamate
CID 21044514
(2-amino-4-chlorophenyl) N,N-dimethylsulfamate
CID 23329889
1-(2-tert-butylsulfonylethoxy)-2-chloro-4-(chloromethyl)benzene
CID 106726569
1-(3-chloro-4-methoxyphenyl)-N-(chloromethyl)-N-methylmethanamine
CID 115263145
2-chloro-4-(chloromethyl)-1-[(4-methylphenyl)methoxy]benzene
CID 63535207
5-chloro-2-[2-chloro-4-(chloromethyl)phenoxy]-1,3-dimethylbenzene
CID 81152086
2-chloro-1-methoxy-4-(methylsulfinylmethyl)benzene
CID 130611614
[2-chloro-4-(2-oxopropyl)phenyl] trifluoromethanesulfonate
CID 89027463
1-[2-chloro-4-(chloromethyl)phenoxy]-3-methyl-2-nitrobenzene
CID 81152391
2-chloro-4-(chloromethyl)-N-(2-methoxyphenyl)-N-methylaniline
CID 81152272
2-bromo-4-(chloromethyl)-1-(2-methylsulfonylethoxy)benzene
CID 63051476
2-[[2-chloro-4-(chloromethyl)phenoxy]methyl]pyrimidine
CID 62697877

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(chloromethyl)phenyl] N,N-dimethylsulfamate?
The IUPAC name of [2-chloro-4-(chloromethyl)phenyl] N,N-dimethylsulfamate (CID 21044470) is [2-chloro-4-(chloromethyl)phenyl] N,N-dimethylsulfamate.
What is the SMILES notation for [2-chloro-4-(chloromethyl)phenyl] N,N-dimethylsulfamate?
The canonical SMILES for [2-chloro-4-(chloromethyl)phenyl] N,N-dimethylsulfamate is CN(C)S(=O)(=O)Oc1ccc(CCl)cc1Cl.
What is the InChIKey of [2-chloro-4-(chloromethyl)phenyl] N,N-dimethylsulfamate?
The InChIKey is NEQBBISFTTUQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2NO3S/c1-12(2)16(13,14)15-9-4-3-7(6-10)5-8(9)11/h3-5H,6H2,1-2H3.
What are the key properties of [2-chloro-4-(chloromethyl)phenyl] N,N-dimethylsulfamate?
[2-chloro-4-(chloromethyl)phenyl] N,N-dimethylsulfamate has a molecular weight of 284.16 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(chloromethyl)phenyl] N,N-dimethylsulfamate is sourced from PubChem (CID 21044470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).