[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol;[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl sulfamate;sulfamoyl chloride

C20H39ClN2O6S2 — CID 161255273

IUPAC[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol;[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl sulfamate;sulfamoyl chloride
SMILESCC1(C)[C@H]2CC[C@H](CO)[C@@H]1C2.CC1(C)[C@H]2CC[C@H](COS(N)(=O)=O)[C@@H]1C2.NS(=O)(=O)Cl
InChIInChI=1S/C10H19NO3S.C10H18O.ClH2NO2S/c1-10(2)8-4-3-7(9(10)5-8)6-14-15(11,12)13;1-10(2)8-4-3-7(6-11)9(10)5-8;1-5(2,3)4/h7-9H,3-6H2,1-2H3,(H2,11,12,13);7-9,11H,3-6H2,1-2H3;(H2,2,3,4)/t2*7-,8+,9+;/m11./s1
InChIKeyVBVDWTDKEFVBOC-DRYLBBGHSA-N
MW503.13 g/mol
LogP2.76
Rot. Bonds4

About [(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol;[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl sulfamate;sulfamoyl chloride

[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol;[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl sulfamate;sulfamoyl chloride (PubChem CID 161255273) has the molecular formula C20H39ClN2O6S2 and a molecular weight of 503.13 g/mol. Its IUPAC name is [(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol;[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl sulfamate;sulfamoyl chloride.

Molecular Properties

Compound Name[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol;[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl sulfamate;sulfamoyl chloride
PubChem CID161255273
Molecular FormulaC20H39ClN2O6S2
Molecular Weight503.13 g/mol
Exact Mass502.19
IUPAC Name[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol;[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl sulfamate;sulfamoyl chloride
SMILESCC1(C)[C@H]2CC[C@H](CO)[C@@H]1C2.CC1(C)[C@H]2CC[C@H](COS(N)(=O)=O)[C@@H]1C2.NS(=O)(=O)Cl
InChIInChI=1S/C10H19NO3S.C10H18O.ClH2NO2S/c1-10(2)8-4-3-7(9(10)5-8)6-14-15(11,12)13;1-10(2)8-4-3-7(6-11)9(10)5-8;1-5(2,3)4/h7-9H,3-6H2,1-2H3,(H2,11,12,13);7-9,11H,3-6H2,1-2H3;(H2,2,3,4)/t2*7-,8+,9+;/m11./s1
InChIKeyVBVDWTDKEFVBOC-DRYLBBGHSA-N
XLogP2.76
TPSA149.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.13
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol;[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl sulfamate;sulfamoyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol;[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl sulfamate;sulfamoyl chloride?
The IUPAC name of [(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol;[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl sulfamate;sulfamoyl chloride (CID 161255273) is [(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol;[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl sulfamate;sulfamoyl chloride.
What is the SMILES notation for [(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol;[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl sulfamate;sulfamoyl chloride?
The canonical SMILES for [(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol;[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl sulfamate;sulfamoyl chloride is CC1(C)[C@H]2CC[C@H](CO)[C@@H]1C2.CC1(C)[C@H]2CC[C@H](COS(N)(=O)=O)[C@@H]1C2.NS(=O)(=O)Cl.
What is the InChIKey of [(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol;[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl sulfamate;sulfamoyl chloride?
The InChIKey is VBVDWTDKEFVBOC-DRYLBBGHSA-N. The full InChI is InChI=1S/C10H19NO3S.C10H18O.ClH2NO2S/c1-10(2)8-4-3-7(9(10)5-8)6-14-15(11,12)13;1-10(2)8-4-3-7(6-11)9(10)5-8;1-5(2,3)4/h7-9H,3-6H2,1-2H3,(H2,11,12,13);7-9,11H,3-6H2,1-2H3;(H2,2,3,4)/t2*7-,8+,9+;/m11./s1.
What are the key properties of [(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol;[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl sulfamate;sulfamoyl chloride?
[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol;[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl sulfamate;sulfamoyl chloride has a molecular weight of 503.13 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol;[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl sulfamate;sulfamoyl chloride is sourced from PubChem (CID 161255273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).