[5-(chloromethyl)-2-methoxyphenyl] N,N-dimethylsulfamate

C10H14ClNO4S — CID 21044514

IUPAC[5-(chloromethyl)-2-methoxyphenyl] N,N-dimethylsulfamate
SMILESCOc1ccc(CCl)cc1OS(=O)(=O)N(C)C
InChIInChI=1S/C10H14ClNO4S/c1-12(2)17(13,14)16-10-6-8(7-11)4-5-9(10)15-3/h4-6H,7H2,1-3H3
InChIKeyMUFBCZUJMVXZDQ-UHFFFAOYSA-N
MW279.75 g/mol
LogP1.62
Rot. Bonds5

About [5-(chloromethyl)-2-methoxyphenyl] N,N-dimethylsulfamate

[5-(chloromethyl)-2-methoxyphenyl] N,N-dimethylsulfamate (PubChem CID 21044514) has the molecular formula C10H14ClNO4S and a molecular weight of 279.75 g/mol. Its IUPAC name is [5-(chloromethyl)-2-methoxyphenyl] N,N-dimethylsulfamate.

Molecular Properties

Compound Name[5-(chloromethyl)-2-methoxyphenyl] N,N-dimethylsulfamate
PubChem CID21044514
Molecular FormulaC10H14ClNO4S
Molecular Weight279.75 g/mol
Exact Mass279.03
IUPAC Name[5-(chloromethyl)-2-methoxyphenyl] N,N-dimethylsulfamate
SMILESCOc1ccc(CCl)cc1OS(=O)(=O)N(C)C
InChIInChI=1S/C10H14ClNO4S/c1-12(2)17(13,14)16-10-6-8(7-11)4-5-9(10)15-3/h4-6H,7H2,1-3H3
InChIKeyMUFBCZUJMVXZDQ-UHFFFAOYSA-N
XLogP1.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-chloro-4-(chloromethyl)phenyl] N,N-dimethylsulfamate
CID 21044470
1-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-methylmethanesulfonamide
CID 55246405
4-(chloromethyl)-2-methoxy-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 102704201
4-(chloromethyl)-N-cyclopentyl-2-methoxy-N-methylbenzenesulfonamide
CID 102704178
4-(chloromethyl)-2-methoxybenzaldehyde
CID 141225522
1,2-dimethoxy-4-(methoxymethyl)benzene;sulfuryl dichloride
CID 87637876
4-(chloromethyl)-2-[3-(chloromethyl)phenoxy]-1-methoxybenzene
CID 139463113
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide
CID 31534310
4-(chloromethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 102704211
4-(chloromethyl)-2-(cyclopropylmethoxy)-1-methoxybenzene
CID 22456846
4-(chloromethyl)-N-(cyclopentylmethyl)-2-methoxy-N-methylbenzenesulfonamide
CID 102704246
4-(chloromethyl)-2-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 102704190

Frequently Asked Questions

What is the IUPAC name of [5-(chloromethyl)-2-methoxyphenyl] N,N-dimethylsulfamate?
The IUPAC name of [5-(chloromethyl)-2-methoxyphenyl] N,N-dimethylsulfamate (CID 21044514) is [5-(chloromethyl)-2-methoxyphenyl] N,N-dimethylsulfamate.
What is the SMILES notation for [5-(chloromethyl)-2-methoxyphenyl] N,N-dimethylsulfamate?
The canonical SMILES for [5-(chloromethyl)-2-methoxyphenyl] N,N-dimethylsulfamate is COc1ccc(CCl)cc1OS(=O)(=O)N(C)C.
What is the InChIKey of [5-(chloromethyl)-2-methoxyphenyl] N,N-dimethylsulfamate?
The InChIKey is MUFBCZUJMVXZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO4S/c1-12(2)17(13,14)16-10-6-8(7-11)4-5-9(10)15-3/h4-6H,7H2,1-3H3.
What are the key properties of [5-(chloromethyl)-2-methoxyphenyl] N,N-dimethylsulfamate?
[5-(chloromethyl)-2-methoxyphenyl] N,N-dimethylsulfamate has a molecular weight of 279.75 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(chloromethyl)-2-methoxyphenyl] N,N-dimethylsulfamate is sourced from PubChem (CID 21044514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).