2-(3-nitrophenyl)sulfonylsulfanyladamantane

C16H19NO4S2 — CID 91804969

IUPAC2-(3-nitrophenyl)sulfonylsulfanyladamantane
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)SC2C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C16H19NO4S2/c18-17(19)14-2-1-3-15(9-14)23(20,21)22-16-12-5-10-4-11(7-12)8-13(16)6-10/h1-3,9-13,16H,4-8H2
InChIKeyJKKBEOIHTIUNJW-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.84
Rot. Bonds4

About 2-(3-nitrophenyl)sulfonylsulfanyladamantane

2-(3-nitrophenyl)sulfonylsulfanyladamantane (PubChem CID 91804969) has the molecular formula C16H19NO4S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-(3-nitrophenyl)sulfonylsulfanyladamantane.

Molecular Properties

Compound Name2-(3-nitrophenyl)sulfonylsulfanyladamantane
PubChem CID91804969
Molecular FormulaC16H19NO4S2
Molecular Weight353.47 g/mol
Exact Mass353.08
IUPAC Name2-(3-nitrophenyl)sulfonylsulfanyladamantane
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)SC2C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C16H19NO4S2/c18-17(19)14-2-1-3-15(9-14)23(20,21)22-16-12-5-10-4-11(7-12)8-13(16)6-10/h1-3,9-13,16H,4-8H2
InChIKeyJKKBEOIHTIUNJW-UHFFFAOYSA-N
XLogP3.84
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-nitrobenzenesulfonamide
CID 11905784
silver 3-nitrobenzenesulfonate
CID 139842266
magnesium;hydride;3-nitrobenzenesulfonic acid
CID 175405525
3-nitrobenzenesulfonic acid
CID 7387
1-nitro-3-prop-2-enylsulfanylsulfonylbenzene
CID 131855203
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
azane;3-nitrobenzenesulfonic acid
CID 158094440
N-(2-aminocyclopropyl)-3-nitrobenzenesulfonamide
CID 43596907
2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867940
sodium;hydride;3-nitrobenzenesulfonic acid
CID 173005538
8-(3-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine
CID 61235725
1-nitro-3-(trifluoromethylsulfonyl)benzene
CID 5052292

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)sulfonylsulfanyladamantane?
The IUPAC name of 2-(3-nitrophenyl)sulfonylsulfanyladamantane (CID 91804969) is 2-(3-nitrophenyl)sulfonylsulfanyladamantane.
What is the SMILES notation for 2-(3-nitrophenyl)sulfonylsulfanyladamantane?
The canonical SMILES for 2-(3-nitrophenyl)sulfonylsulfanyladamantane is O=[N+]([O-])c1cccc(S(=O)(=O)SC2C3CC4CC(C3)CC2C4)c1.
What is the InChIKey of 2-(3-nitrophenyl)sulfonylsulfanyladamantane?
The InChIKey is JKKBEOIHTIUNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S2/c18-17(19)14-2-1-3-15(9-14)23(20,21)22-16-12-5-10-4-11(7-12)8-13(16)6-10/h1-3,9-13,16H,4-8H2.
What are the key properties of 2-(3-nitrophenyl)sulfonylsulfanyladamantane?
2-(3-nitrophenyl)sulfonylsulfanyladamantane has a molecular weight of 353.47 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)sulfonylsulfanyladamantane is sourced from PubChem (CID 91804969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).