3-bicyclo[4.2.0]octa-1(6),2,4-trienyl N,N-dimethylsulfamate;hydrochloride

C10H14ClNO3S — CID 172857062

IUPAC3-bicyclo[4.2.0]octa-1(6),2,4-trienyl N,N-dimethylsulfamate;hydrochloride
SMILESCN(C)S(=O)(=O)Oc1ccc2c(c1)CC2.Cl
InChIInChI=1S/C10H13NO3S.ClH/c1-11(2)15(12,13)14-10-6-5-8-3-4-9(8)7-10;/h5-7H,3-4H2,1-2H3;1H
InChIKeyYVSFAZOCUVGRGT-UHFFFAOYSA-N
MW263.75 g/mol
LogP1.39
Rot. Bonds3

About 3-bicyclo[4.2.0]octa-1(6),2,4-trienyl N,N-dimethylsulfamate;hydrochloride

3-bicyclo[4.2.0]octa-1(6),2,4-trienyl N,N-dimethylsulfamate;hydrochloride (PubChem CID 172857062) has the molecular formula C10H14ClNO3S and a molecular weight of 263.75 g/mol. Its IUPAC name is 3-bicyclo[4.2.0]octa-1(6),2,4-trienyl N,N-dimethylsulfamate;hydrochloride.

Molecular Properties

Compound Name3-bicyclo[4.2.0]octa-1(6),2,4-trienyl N,N-dimethylsulfamate;hydrochloride
PubChem CID172857062
Molecular FormulaC10H14ClNO3S
Molecular Weight263.75 g/mol
Exact Mass263.04
IUPAC Name3-bicyclo[4.2.0]octa-1(6),2,4-trienyl N,N-dimethylsulfamate;hydrochloride
SMILESCN(C)S(=O)(=O)Oc1ccc2c(c1)CC2.Cl
InChIInChI=1S/C10H13NO3S.ClH/c1-11(2)15(12,13)14-10-6-5-8-3-4-9(8)7-10;/h5-7H,3-4H2,1-2H3;1H
InChIKeyYVSFAZOCUVGRGT-UHFFFAOYSA-N
XLogP1.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.75
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 6-(dimethylsulfamoyloxy)naphthalene-2-carboxylate
CID 102591550
(3,5-dimethoxyphenyl) N,N-dimethylsulfamate
CID 118351208
5,6,7,8-tetrahydronaphthalen-2-yl hydrogen sulfate
CID 131851340
5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate
CID 10494583
3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy(trimethyl)silane
CID 10954404
(3,3-dimethyl-2-piperidin-1-yl-2H-1-benzofuran-5-yl) N,N-dimethylsulfamate
CID 54254857
2,3-dihydro-1H-inden-5-yl 5-methylthiophene-2-sulfonate
CID 47109815
5,6,7,8-tetrahydronaphthalen-2-yl 4-chlorobenzenesulfonate
CID 110504269
2,3-dihydro-1H-inden-5-yl 4,5-dimethoxy-2-methylbenzenesulfonate
CID 46595798
5,6,7,8-tetrahydronaphthalen-2-yl 2-chlorobenzenesulfonate
CID 110504273
5-[(Z)-prop-1-enoxy]-2,3-dihydro-1H-indene
CID 643900
2,3-dihydro-1H-isoindol-5-yl methanesulfonate
CID 18630962

Frequently Asked Questions

What is the IUPAC name of 3-bicyclo[4.2.0]octa-1(6),2,4-trienyl N,N-dimethylsulfamate;hydrochloride?
The IUPAC name of 3-bicyclo[4.2.0]octa-1(6),2,4-trienyl N,N-dimethylsulfamate;hydrochloride (CID 172857062) is 3-bicyclo[4.2.0]octa-1(6),2,4-trienyl N,N-dimethylsulfamate;hydrochloride.
What is the SMILES notation for 3-bicyclo[4.2.0]octa-1(6),2,4-trienyl N,N-dimethylsulfamate;hydrochloride?
The canonical SMILES for 3-bicyclo[4.2.0]octa-1(6),2,4-trienyl N,N-dimethylsulfamate;hydrochloride is CN(C)S(=O)(=O)Oc1ccc2c(c1)CC2.Cl.
What is the InChIKey of 3-bicyclo[4.2.0]octa-1(6),2,4-trienyl N,N-dimethylsulfamate;hydrochloride?
The InChIKey is YVSFAZOCUVGRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S.ClH/c1-11(2)15(12,13)14-10-6-5-8-3-4-9(8)7-10;/h5-7H,3-4H2,1-2H3;1H.
What are the key properties of 3-bicyclo[4.2.0]octa-1(6),2,4-trienyl N,N-dimethylsulfamate;hydrochloride?
3-bicyclo[4.2.0]octa-1(6),2,4-trienyl N,N-dimethylsulfamate;hydrochloride has a molecular weight of 263.75 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bicyclo[4.2.0]octa-1(6),2,4-trienyl N,N-dimethylsulfamate;hydrochloride is sourced from PubChem (CID 172857062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).