2-[(4S,5S)-5-[(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl sulfamate

C14H20ClNO5S — CID 118379186

IUPAC2-[(4S,5S)-5-[(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl sulfamate
SMILESCC1(C)O[C@@H](CCOS(N)(=O)=O)[C@H](Cc2ccccc2Cl)O1
InChIInChI=1S/C14H20ClNO5S/c1-14(2)20-12(7-8-19-22(16,17)18)13(21-14)9-10-5-3-4-6-11(10)15/h3-6,12-13H,7-9H2,1-2H3,(H2,16,17,18)/t12-,13-/m0/s1
InChIKeyAROMUOUFPZOGSN-STQMWFEESA-N
MW349.84 g/mol
LogP2.01
Rot. Bonds6

About 2-[(4S,5S)-5-[(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl sulfamate

2-[(4S,5S)-5-[(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl sulfamate (PubChem CID 118379186) has the molecular formula C14H20ClNO5S and a molecular weight of 349.84 g/mol. Its IUPAC name is 2-[(4S,5S)-5-[(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl sulfamate.

Molecular Properties

Compound Name2-[(4S,5S)-5-[(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl sulfamate
PubChem CID118379186
Molecular FormulaC14H20ClNO5S
Molecular Weight349.84 g/mol
Exact Mass349.08
IUPAC Name2-[(4S,5S)-5-[(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl sulfamate
SMILESCC1(C)O[C@@H](CCOS(N)(=O)=O)[C@H](Cc2ccccc2Cl)O1
InChIInChI=1S/C14H20ClNO5S/c1-14(2)20-12(7-8-19-22(16,17)18)13(21-14)9-10-5-3-4-6-11(10)15/h3-6,12-13H,7-9H2,1-2H3,(H2,16,17,18)/t12-,13-/m0/s1
InChIKeyAROMUOUFPZOGSN-STQMWFEESA-N
XLogP2.01
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5S)-5-[(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl sulfamate?
The IUPAC name of 2-[(4S,5S)-5-[(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl sulfamate (CID 118379186) is 2-[(4S,5S)-5-[(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl sulfamate.
What is the SMILES notation for 2-[(4S,5S)-5-[(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl sulfamate?
The canonical SMILES for 2-[(4S,5S)-5-[(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl sulfamate is CC1(C)O[C@@H](CCOS(N)(=O)=O)[C@H](Cc2ccccc2Cl)O1.
What is the InChIKey of 2-[(4S,5S)-5-[(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl sulfamate?
The InChIKey is AROMUOUFPZOGSN-STQMWFEESA-N. The full InChI is InChI=1S/C14H20ClNO5S/c1-14(2)20-12(7-8-19-22(16,17)18)13(21-14)9-10-5-3-4-6-11(10)15/h3-6,12-13H,7-9H2,1-2H3,(H2,16,17,18)/t12-,13-/m0/s1.
What are the key properties of 2-[(4S,5S)-5-[(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl sulfamate?
2-[(4S,5S)-5-[(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl sulfamate has a molecular weight of 349.84 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5S)-5-[(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl sulfamate is sourced from PubChem (CID 118379186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).