(2-methylidenecyclopropyl)methyl 3-nitrobenzenesulfonate

C11H11NO5S — CID 89302560

IUPAC(2-methylidenecyclopropyl)methyl 3-nitrobenzenesulfonate
SMILESC=C1CC1COS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO5S/c1-8-5-9(8)7-17-18(15,16)11-4-2-3-10(6-11)12(13)14/h2-4,6,9H,1,5,7H2
InChIKeyWBABGSMAIMCJQJ-UHFFFAOYSA-N
MW269.28 g/mol
LogP1.88
Rot. Bonds5

About (2-methylidenecyclopropyl)methyl 3-nitrobenzenesulfonate

(2-methylidenecyclopropyl)methyl 3-nitrobenzenesulfonate (PubChem CID 89302560) has the molecular formula C11H11NO5S and a molecular weight of 269.28 g/mol. Its IUPAC name is (2-methylidenecyclopropyl)methyl 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name(2-methylidenecyclopropyl)methyl 3-nitrobenzenesulfonate
PubChem CID89302560
Molecular FormulaC11H11NO5S
Molecular Weight269.28 g/mol
Exact Mass269.04
IUPAC Name(2-methylidenecyclopropyl)methyl 3-nitrobenzenesulfonate
SMILESC=C1CC1COS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO5S/c1-8-5-9(8)7-17-18(15,16)11-4-2-3-10(6-11)12(13)14/h2-4,6,9H,1,5,7H2
InChIKeyWBABGSMAIMCJQJ-UHFFFAOYSA-N
XLogP1.88
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate
CID 158341331
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
oxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate
CID 157383449
[(4S)-2,2-dimethyl-(514C)1,3-dioxolan-4-yl]methyl 3-nitrobenzenesulfonate
CID 10734370
(2-fluoro-2,2-dinitroethyl) 3-nitrobenzenesulfonate
CID 4641931
(3-bromophenyl)methyl 3-nitrobenzenesulfonate
CID 71320274
phenacyl 3-nitrobenzenesulfonate
CID 71336544
(5R)-5-[(3-nitrophenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid
CID 155338217
[(2S)-2-ethyloxiran-2-yl]methyl 3-nitrobenzenesulfonate
CID 87780645
1,3-oxazepin-2-ylmethyl 3-nitrobenzenesulfonate
CID 175571187
silver 3-nitrobenzenesulfonate
CID 139842266
3-nitrobenzenesulfonic acid
CID 7387

Frequently Asked Questions

What is the IUPAC name of (2-methylidenecyclopropyl)methyl 3-nitrobenzenesulfonate?
The IUPAC name of (2-methylidenecyclopropyl)methyl 3-nitrobenzenesulfonate (CID 89302560) is (2-methylidenecyclopropyl)methyl 3-nitrobenzenesulfonate.
What is the SMILES notation for (2-methylidenecyclopropyl)methyl 3-nitrobenzenesulfonate?
The canonical SMILES for (2-methylidenecyclopropyl)methyl 3-nitrobenzenesulfonate is C=C1CC1COS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2-methylidenecyclopropyl)methyl 3-nitrobenzenesulfonate?
The InChIKey is WBABGSMAIMCJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5S/c1-8-5-9(8)7-17-18(15,16)11-4-2-3-10(6-11)12(13)14/h2-4,6,9H,1,5,7H2.
What are the key properties of (2-methylidenecyclopropyl)methyl 3-nitrobenzenesulfonate?
(2-methylidenecyclopropyl)methyl 3-nitrobenzenesulfonate has a molecular weight of 269.28 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylidenecyclopropyl)methyl 3-nitrobenzenesulfonate is sourced from PubChem (CID 89302560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).