nitroso hydrogen sulfate;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane

C20H37NO5S — CID 87857014

IUPACnitroso hydrogen sulfate;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane
SMILESC[C@@H]1CCC[C@@]2(C)CC[C@H]3[C@H](C)CC[C@@H](C[C@H]12)C3(C)C.O=NOS(=O)(=O)O
InChIInChI=1S/C20H36.HNO5S/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4;2-1-6-7(3,4)5/h14-18H,6-13H2,1-5H3;(H,3,4,5)/t14-,15-,16+,17+,18-,20+;/m1./s1
InChIKeyHQCUFVFHAVGYBI-GTHBOGNNSA-N
MW403.59 g/mol
LogP5.79
Rot. Bonds2

About nitroso hydrogen sulfate;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane

nitroso hydrogen sulfate;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane (PubChem CID 87857014) has the molecular formula C20H37NO5S and a molecular weight of 403.59 g/mol. Its IUPAC name is nitroso hydrogen sulfate;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane.

Molecular Properties

Compound Namenitroso hydrogen sulfate;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane
PubChem CID87857014
Molecular FormulaC20H37NO5S
Molecular Weight403.59 g/mol
Exact Mass403.24
IUPAC Namenitroso hydrogen sulfate;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane
SMILESC[C@@H]1CCC[C@@]2(C)CC[C@H]3[C@H](C)CC[C@@H](C[C@H]12)C3(C)C.O=NOS(=O)(=O)O
InChIInChI=1S/C20H36.HNO5S/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4;2-1-6-7(3,4)5/h14-18H,6-13H2,1-5H3;(H,3,4,5)/t14-,15-,16+,17+,18-,20+;/m1./s1
InChIKeyHQCUFVFHAVGYBI-GTHBOGNNSA-N
XLogP5.79
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.59
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of nitroso hydrogen sulfate;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane?
The IUPAC name of nitroso hydrogen sulfate;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane (CID 87857014) is nitroso hydrogen sulfate;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane.
What is the SMILES notation for nitroso hydrogen sulfate;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane?
The canonical SMILES for nitroso hydrogen sulfate;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane is C[C@@H]1CCC[C@@]2(C)CC[C@H]3[C@H](C)CC[C@@H](C[C@H]12)C3(C)C.O=NOS(=O)(=O)O.
What is the InChIKey of nitroso hydrogen sulfate;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane?
The InChIKey is HQCUFVFHAVGYBI-GTHBOGNNSA-N. The full InChI is InChI=1S/C20H36.HNO5S/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4;2-1-6-7(3,4)5/h14-18H,6-13H2,1-5H3;(H,3,4,5)/t14-,15-,16+,17+,18-,20+;/m1./s1.
What are the key properties of nitroso hydrogen sulfate;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane?
nitroso hydrogen sulfate;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane has a molecular weight of 403.59 g/mol, XLogP of 5.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nitroso hydrogen sulfate;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane is sourced from PubChem (CID 87857014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).