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

C12H16ClNO5S — CID 91810302

IUPAC[(4S,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate
SMILESCC1(C)O[C@@H](COS(N)(=O)=O)[C@H](c2ccccc2Cl)O1
InChIInChI=1S/C12H16ClNO5S/c1-12(2)18-10(7-17-20(14,15)16)11(19-12)8-5-3-4-6-9(8)13/h3-6,10-11H,7H2,1-2H3,(H2,14,15,16)/t10-,11-/m0/s1
InChIKeyRZMCTLKVIWUBPA-QWRGUYRKSA-N
MW321.78 g/mol
LogP1.75
Rot. Bonds4

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

[(4S,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate (PubChem CID 91810302) has the molecular formula C12H16ClNO5S and a molecular weight of 321.78 g/mol. Its IUPAC name is [(4S,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate.

Molecular Properties

Compound Name[(4S,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate
PubChem CID91810302
Molecular FormulaC12H16ClNO5S
Molecular Weight321.78 g/mol
Exact Mass321.04
IUPAC Name[(4S,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate
SMILESCC1(C)O[C@@H](COS(N)(=O)=O)[C@H](c2ccccc2Cl)O1
InChIInChI=1S/C12H16ClNO5S/c1-12(2)18-10(7-17-20(14,15)16)11(19-12)8-5-3-4-6-9(8)13/h3-6,10-11H,7H2,1-2H3,(H2,14,15,16)/t10-,11-/m0/s1
InChIKeyRZMCTLKVIWUBPA-QWRGUYRKSA-N
XLogP1.75
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate?
The IUPAC name of [(4S,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate (CID 91810302) is [(4S,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate.
What is the SMILES notation for [(4S,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate?
The canonical SMILES for [(4S,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate is CC1(C)O[C@@H](COS(N)(=O)=O)[C@H](c2ccccc2Cl)O1.
What is the InChIKey of [(4S,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate?
The InChIKey is RZMCTLKVIWUBPA-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H16ClNO5S/c1-12(2)18-10(7-17-20(14,15)16)11(19-12)8-5-3-4-6-9(8)13/h3-6,10-11H,7H2,1-2H3,(H2,14,15,16)/t10-,11-/m0/s1.
What are the key properties of [(4S,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate?
[(4S,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate has a molecular weight of 321.78 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate is sourced from PubChem (CID 91810302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).