1-nitro-3-prop-2-enylsulfanylsulfonylbenzene

C9H9NO4S2 — CID 131855203

IUPAC1-nitro-3-prop-2-enylsulfanylsulfonylbenzene
SMILESC=CCSS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H9NO4S2/c1-2-6-15-16(13,14)9-5-3-4-8(7-9)10(11)12/h2-5,7H,1,6H2
InChIKeyWHXOPTYRUCLDTN-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.20
Rot. Bonds5

About 1-nitro-3-prop-2-enylsulfanylsulfonylbenzene

1-nitro-3-prop-2-enylsulfanylsulfonylbenzene (PubChem CID 131855203) has the molecular formula C9H9NO4S2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-nitro-3-prop-2-enylsulfanylsulfonylbenzene.

Molecular Properties

Compound Name1-nitro-3-prop-2-enylsulfanylsulfonylbenzene
PubChem CID131855203
Molecular FormulaC9H9NO4S2
Molecular Weight259.31 g/mol
Exact Mass259.00
IUPAC Name1-nitro-3-prop-2-enylsulfanylsulfonylbenzene
SMILESC=CCSS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H9NO4S2/c1-2-6-15-16(13,14)9-5-3-4-8(7-9)10(11)12/h2-5,7H,1,6H2
InChIKeyWHXOPTYRUCLDTN-UHFFFAOYSA-N
XLogP2.20
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

silver 3-nitrobenzenesulfonate
CID 139842266
3-nitrobenzenesulfonic acid
CID 7387
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
azane;3-nitrobenzenesulfonic acid
CID 158094440
magnesium;hydride;3-nitrobenzenesulfonic acid
CID 175405525
sodium;hydride;3-nitrobenzenesulfonic acid
CID 173005538
1-nitro-3-(trifluoromethylsulfonyl)benzene
CID 5052292
2-(3-nitrophenyl)sulfonylsulfanyladamantane
CID 91804969
azanylidyneazanium;3-nitrobenzenesulfonic acid;chloride
CID 22643857
N'-(benzenesulfonyl)-3-nitrobenzenesulfonohydrazide
CID 100974954
N-(3-methoxyphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide
CID 100521024
(1S)-1-(3-nitrophenyl)but-3-en-1-amine
CID 171217518

Frequently Asked Questions

What is the IUPAC name of 1-nitro-3-prop-2-enylsulfanylsulfonylbenzene?
The IUPAC name of 1-nitro-3-prop-2-enylsulfanylsulfonylbenzene (CID 131855203) is 1-nitro-3-prop-2-enylsulfanylsulfonylbenzene.
What is the SMILES notation for 1-nitro-3-prop-2-enylsulfanylsulfonylbenzene?
The canonical SMILES for 1-nitro-3-prop-2-enylsulfanylsulfonylbenzene is C=CCSS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-nitro-3-prop-2-enylsulfanylsulfonylbenzene?
The InChIKey is WHXOPTYRUCLDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4S2/c1-2-6-15-16(13,14)9-5-3-4-8(7-9)10(11)12/h2-5,7H,1,6H2.
What are the key properties of 1-nitro-3-prop-2-enylsulfanylsulfonylbenzene?
1-nitro-3-prop-2-enylsulfanylsulfonylbenzene has a molecular weight of 259.31 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3-prop-2-enylsulfanylsulfonylbenzene is sourced from PubChem (CID 131855203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).