1-chlorohexan-2-yl N,N-diethylsulfamate

C10H22ClNO3S — CID 13498464

IUPAC1-chlorohexan-2-yl N,N-diethylsulfamate
SMILESCCCCC(CCl)OS(=O)(=O)N(CC)CC
InChIInChI=1S/C10H22ClNO3S/c1-4-7-8-10(9-11)15-16(13,14)12(5-2)6-3/h10H,4-9H2,1-3H3
InChIKeyIFRIPTVBRYHLFL-UHFFFAOYSA-N
MW271.81 g/mol
LogP2.39
Rot. Bonds9

About 1-chlorohexan-2-yl N,N-diethylsulfamate

1-chlorohexan-2-yl N,N-diethylsulfamate (PubChem CID 13498464) has the molecular formula C10H22ClNO3S and a molecular weight of 271.81 g/mol. Its IUPAC name is 1-chlorohexan-2-yl N,N-diethylsulfamate.

Molecular Properties

Compound Name1-chlorohexan-2-yl N,N-diethylsulfamate
PubChem CID13498464
Molecular FormulaC10H22ClNO3S
Molecular Weight271.81 g/mol
Exact Mass271.10
IUPAC Name1-chlorohexan-2-yl N,N-diethylsulfamate
SMILESCCCCC(CCl)OS(=O)(=O)N(CC)CC
InChIInChI=1S/C10H22ClNO3S/c1-4-7-8-10(9-11)15-16(13,14)12(5-2)6-3/h10H,4-9H2,1-3H3
InChIKeyIFRIPTVBRYHLFL-UHFFFAOYSA-N
XLogP2.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 52.39
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

1-chloroheptan-2-yl methanesulfonate
CID 13226613
1-chloro-2-(1-chlorohexan-2-yloxy)hexane
CID 22186469
1-aminohexan-2-yl propane-1-sulfonate
CID 162430809
sodium [(4R)-octan-4-yl] sulfate
CID 101368575
sodium nonadecan-5-yl sulfate
CID 175685922
dodecan-5-yl hydrogen sulfate;zinc
CID 174762801
sodium octadecan-5-yl sulfate
CID 172840129
heptatriacontan-19-yl methanesulfonate
CID 59202246
nonacosan-11-yl methanesulfonate
CID 162497235
octan-4-yloxysulfonylmethanesulfonic acid
CID 90417516
sodium nonacosan-15-yl sulfate
CID 175684938
sodium tetratriacontan-17-yl sulfate
CID 23708197

Frequently Asked Questions

What is the IUPAC name of 1-chlorohexan-2-yl N,N-diethylsulfamate?
The IUPAC name of 1-chlorohexan-2-yl N,N-diethylsulfamate (CID 13498464) is 1-chlorohexan-2-yl N,N-diethylsulfamate.
What is the SMILES notation for 1-chlorohexan-2-yl N,N-diethylsulfamate?
The canonical SMILES for 1-chlorohexan-2-yl N,N-diethylsulfamate is CCCCC(CCl)OS(=O)(=O)N(CC)CC.
What is the InChIKey of 1-chlorohexan-2-yl N,N-diethylsulfamate?
The InChIKey is IFRIPTVBRYHLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22ClNO3S/c1-4-7-8-10(9-11)15-16(13,14)12(5-2)6-3/h10H,4-9H2,1-3H3.
What are the key properties of 1-chlorohexan-2-yl N,N-diethylsulfamate?
1-chlorohexan-2-yl N,N-diethylsulfamate has a molecular weight of 271.81 g/mol, XLogP of 2.39, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorohexan-2-yl N,N-diethylsulfamate is sourced from PubChem (CID 13498464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).