methyl N-[(4R,5R)-5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate

C12H15Cl2NO5S — CID 175002760

IUPACmethyl N-[(4R,5R)-5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate
SMILESCOS(=O)(=O)N[C@@H]1OC(C)(C)O[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H15Cl2NO5S/c1-12(2)19-10(8-5-4-7(13)6-9(8)14)11(20-12)15-21(16,17)18-3/h4-6,10-11,15H,1-3H3/t10-,11-/m1/s1
InChIKeyVWLZBJOIBJCMTC-GHMZBOCLSA-N
MW356.23 g/mol
LogP2.62
Rot. Bonds4

About methyl N-[(4R,5R)-5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate

methyl N-[(4R,5R)-5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate (PubChem CID 175002760) has the molecular formula C12H15Cl2NO5S and a molecular weight of 356.23 g/mol. Its IUPAC name is methyl N-[(4R,5R)-5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate.

Molecular Properties

Compound Namemethyl N-[(4R,5R)-5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate
PubChem CID175002760
Molecular FormulaC12H15Cl2NO5S
Molecular Weight356.23 g/mol
Exact Mass355.00
IUPAC Namemethyl N-[(4R,5R)-5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate
SMILESCOS(=O)(=O)N[C@@H]1OC(C)(C)O[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H15Cl2NO5S/c1-12(2)19-10(8-5-4-7(13)6-9(8)14)11(20-12)15-21(16,17)18-3/h4-6,10-11,15H,1-3H3/t10-,11-/m1/s1
InChIKeyVWLZBJOIBJCMTC-GHMZBOCLSA-N
XLogP2.62
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(4R,5R)-5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate?
The IUPAC name of methyl N-[(4R,5R)-5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate (CID 175002760) is methyl N-[(4R,5R)-5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate.
What is the SMILES notation for methyl N-[(4R,5R)-5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate?
The canonical SMILES for methyl N-[(4R,5R)-5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate is COS(=O)(=O)N[C@@H]1OC(C)(C)O[C@@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl N-[(4R,5R)-5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate?
The InChIKey is VWLZBJOIBJCMTC-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H15Cl2NO5S/c1-12(2)19-10(8-5-4-7(13)6-9(8)14)11(20-12)15-21(16,17)18-3/h4-6,10-11,15H,1-3H3/t10-,11-/m1/s1.
What are the key properties of methyl N-[(4R,5R)-5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate?
methyl N-[(4R,5R)-5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate has a molecular weight of 356.23 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4R,5R)-5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate is sourced from PubChem (CID 175002760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).