4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-nitrobenzenesulfonyl chloride

C8H9ClN2O5S2 — CID 125453006

IUPAC4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-nitrobenzenesulfonyl chloride
SMILESCS(C)(=O)=Nc1ccc(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H9ClN2O5S2/c1-17(2,14)10-7-4-3-6(18(9,15)16)5-8(7)11(12)13/h3-5H,1-2H3
InChIKeyJMOMFAQZZFTKGW-UHFFFAOYSA-N
MW312.76 g/mol
LogP1.88
Rot. Bonds3

About 4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-nitrobenzenesulfonyl chloride

4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-nitrobenzenesulfonyl chloride (PubChem CID 125453006) has the molecular formula C8H9ClN2O5S2 and a molecular weight of 312.76 g/mol. Its IUPAC name is 4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-nitrobenzenesulfonyl chloride
PubChem CID125453006
Molecular FormulaC8H9ClN2O5S2
Molecular Weight312.76 g/mol
Exact Mass311.96
IUPAC Name4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-nitrobenzenesulfonyl chloride
SMILESCS(C)(=O)=Nc1ccc(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H9ClN2O5S2/c1-17(2,14)10-7-4-3-6(18(9,15)16)5-8(7)11(12)13/h3-5H,1-2H3
InChIKeyJMOMFAQZZFTKGW-UHFFFAOYSA-N
XLogP1.88
TPSA106.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-hydroxy-3-nitrobenzenesulfonyl chloride
CID 3670479
4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 21412386
(4-fluoro-2-nitrophenyl)imino-methyl-oxo-phenyl-λ6-sulfane
CID 11335376
potassium;4-chloro-3-nitrobenzenesulfonate;4-chloro-3-nitrobenzenesulfonyl chloride
CID 159793173
3-iodo-4-methoxy-5-nitrobenzenesulfonyl chloride
CID 172969413
4-(2-ethoxyethynyl)-3-nitrobenzenesulfonyl chloride
CID 172969464
4-ethyl-3-iodo-5-nitrobenzenesulfonyl chloride
CID 172969659
3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 88545036
(5-chlorosulfonyl-2-nitrophenyl)-trifluoroboranuide
CID 166000870
4-(3-amino-3-oxoprop-1-ynyl)-3-nitrobenzenesulfonyl chloride
CID 172969468
4-methylsulfonyl-2,6-dinitroaniline
CID 3715196
3-ethyl-4-methyl-5-nitrobenzenesulfonyl chloride
CID 172969391

Frequently Asked Questions

What is the IUPAC name of 4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-nitrobenzenesulfonyl chloride (CID 125453006) is 4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-nitrobenzenesulfonyl chloride is CS(C)(=O)=Nc1ccc(S(=O)(=O)Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-nitrobenzenesulfonyl chloride?
The InChIKey is JMOMFAQZZFTKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O5S2/c1-17(2,14)10-7-4-3-6(18(9,15)16)5-8(7)11(12)13/h3-5H,1-2H3.
What are the key properties of 4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-nitrobenzenesulfonyl chloride?
4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-nitrobenzenesulfonyl chloride has a molecular weight of 312.76 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 125453006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).