1-chlorosulfonyloxy-4-(nitromethyl)benzene

C7H6ClNO5S — CID 88767458

IUPAC1-chlorosulfonyloxy-4-(nitromethyl)benzene
SMILESO=[N+]([O-])Cc1ccc(OS(=O)(=O)Cl)cc1
InChIInChI=1S/C7H6ClNO5S/c8-15(12,13)14-7-3-1-6(2-4-7)5-9(10)11/h1-4H,5H2
InChIKeyBVTMXXAOACPZFV-UHFFFAOYSA-N
MW251.65 g/mol
LogP1.33
Rot. Bonds4

About 1-chlorosulfonyloxy-4-(nitromethyl)benzene

1-chlorosulfonyloxy-4-(nitromethyl)benzene (PubChem CID 88767458) has the molecular formula C7H6ClNO5S and a molecular weight of 251.65 g/mol. Its IUPAC name is 1-chlorosulfonyloxy-4-(nitromethyl)benzene.

Molecular Properties

Compound Name1-chlorosulfonyloxy-4-(nitromethyl)benzene
PubChem CID88767458
Molecular FormulaC7H6ClNO5S
Molecular Weight251.65 g/mol
Exact Mass250.97
IUPAC Name1-chlorosulfonyloxy-4-(nitromethyl)benzene
SMILESO=[N+]([O-])Cc1ccc(OS(=O)(=O)Cl)cc1
InChIInChI=1S/C7H6ClNO5S/c8-15(12,13)14-7-3-1-6(2-4-7)5-9(10)11/h1-4H,5H2
InChIKeyBVTMXXAOACPZFV-UHFFFAOYSA-N
XLogP1.33
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.65
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(nitromethyl)benzenesulfonyl chloride
CID 18506179
calcium bis(4-(nitromethyl)benzenesulfonate)
CID 141299696
1-chloro-4-(nitromethyl)benzene;methanol
CID 174932452
sodium;chlorosulfonyloxybenzene;hydride
CID 174571400
N-[4-(nitromethyl)phenyl]methanimine
CID 143609445
methanol;nitromethylbenzene
CID 175133147
4-chlorosulfonyloxy-2-nitrothiophene
CID 88738964
[4-(aminomethyl)phenyl] 4-nitrobenzenesulfonate
CID 54228698
2-chloro-1-fluoro-4-(nitromethyl)benzene
CID 87467608
(4-nitrophenyl) N-(2-chloroethyl)sulfamate
CID 15330060
2-hydroxy-4-(nitromethyl)benzoic acid
CID 19879867
[4-(2-aminoethyl)phenyl] sulfate
CID 50936769

Frequently Asked Questions

What is the IUPAC name of 1-chlorosulfonyloxy-4-(nitromethyl)benzene?
The IUPAC name of 1-chlorosulfonyloxy-4-(nitromethyl)benzene (CID 88767458) is 1-chlorosulfonyloxy-4-(nitromethyl)benzene.
What is the SMILES notation for 1-chlorosulfonyloxy-4-(nitromethyl)benzene?
The canonical SMILES for 1-chlorosulfonyloxy-4-(nitromethyl)benzene is O=[N+]([O-])Cc1ccc(OS(=O)(=O)Cl)cc1.
What is the InChIKey of 1-chlorosulfonyloxy-4-(nitromethyl)benzene?
The InChIKey is BVTMXXAOACPZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO5S/c8-15(12,13)14-7-3-1-6(2-4-7)5-9(10)11/h1-4H,5H2.
What are the key properties of 1-chlorosulfonyloxy-4-(nitromethyl)benzene?
1-chlorosulfonyloxy-4-(nitromethyl)benzene has a molecular weight of 251.65 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorosulfonyloxy-4-(nitromethyl)benzene is sourced from PubChem (CID 88767458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).