1-chlorosulfonyloxy-2,2-dinitropropane

C3H5ClN2O7S — CID 55280035

IUPAC1-chlorosulfonyloxy-2,2-dinitropropane
SMILESCC(COS(=O)(=O)Cl)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C3H5ClN2O7S/c1-3(5(7)8,6(9)10)2-13-14(4,11)12/h2H2,1H3
InChIKeyVUPBRVRTVCWTPQ-UHFFFAOYSA-N
MW248.60 g/mol
LogP-0.24
Rot. Bonds5

About 1-chlorosulfonyloxy-2,2-dinitropropane

1-chlorosulfonyloxy-2,2-dinitropropane (PubChem CID 55280035) has the molecular formula C3H5ClN2O7S and a molecular weight of 248.60 g/mol. Its IUPAC name is 1-chlorosulfonyloxy-2,2-dinitropropane.

Molecular Properties

Compound Name1-chlorosulfonyloxy-2,2-dinitropropane
PubChem CID55280035
Molecular FormulaC3H5ClN2O7S
Molecular Weight248.60 g/mol
Exact Mass247.95
IUPAC Name1-chlorosulfonyloxy-2,2-dinitropropane
SMILESCC(COS(=O)(=O)Cl)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C3H5ClN2O7S/c1-3(5(7)8,6(9)10)2-13-14(4,11)12/h2H2,1H3
InChIKeyVUPBRVRTVCWTPQ-UHFFFAOYSA-N
XLogP-0.24
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.60
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

2,2-dinitro-1-[tris(2,2-dinitropropoxy)methoxy]propane
CID 19069850
2,2-dinitropropoxymethanethioic S-acid
CID 88732925
1-(2-fluoro-2,2-dinitroethoxy)-2,2-dinitropropane
CID 119097098
1-(1,1-dinitroethoxymethoxymethoxy)-2,2-dinitropropane
CID 102161092
(3-chlorosulfonyloxy-2,2-dimethylpropyl) 2,2-dimethylpropanoate
CID 135339163
1-(1-chlorosulfonyloxypropan-2-yl)-2-nitrobenzene
CID 22280826
2-(2,2-dinitropropoxy)bicyclo[2.2.1]heptane
CID 85256238
3-[4-(3-hydroxy-2,2-dinitropropoxy)-2,2,6,6-tetranitroheptan-4-yl]oxy-2,2-dinitropropan-1-ol
CID 90774867
(2S)-1-methoxy-2,3-dimethyl-2,3-dinitrobutane
CID 92840251
potassium;sulfuryl dichloride;nitrate
CID 172693068
1,2-dimethoxyethane;2-methyl-2-nitropropane
CID 174683857
3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
CID 103484184

Frequently Asked Questions

What is the IUPAC name of 1-chlorosulfonyloxy-2,2-dinitropropane?
The IUPAC name of 1-chlorosulfonyloxy-2,2-dinitropropane (CID 55280035) is 1-chlorosulfonyloxy-2,2-dinitropropane.
What is the SMILES notation for 1-chlorosulfonyloxy-2,2-dinitropropane?
The canonical SMILES for 1-chlorosulfonyloxy-2,2-dinitropropane is CC(COS(=O)(=O)Cl)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 1-chlorosulfonyloxy-2,2-dinitropropane?
The InChIKey is VUPBRVRTVCWTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5ClN2O7S/c1-3(5(7)8,6(9)10)2-13-14(4,11)12/h2H2,1H3.
What are the key properties of 1-chlorosulfonyloxy-2,2-dinitropropane?
1-chlorosulfonyloxy-2,2-dinitropropane has a molecular weight of 248.60 g/mol, XLogP of -0.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorosulfonyloxy-2,2-dinitropropane is sourced from PubChem (CID 55280035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).