ethyl N-chlorosulfonyl-N-(3-nitrophenyl)carbamate

C9H9ClN2O6S — CID 87295711

IUPACethyl N-chlorosulfonyl-N-(3-nitrophenyl)carbamate
SMILESCCOC(=O)N(c1cccc([N+](=O)[O-])c1)S(=O)(=O)Cl
InChIInChI=1S/C9H9ClN2O6S/c1-2-18-9(13)11(19(10,16)17)7-4-3-5-8(6-7)12(14)15/h3-6H,2H2,1H3
InChIKeyWDZKFQMBXLUTMF-UHFFFAOYSA-N
MW308.70 g/mol
LogP2.04
Rot. Bonds4

About ethyl N-chlorosulfonyl-N-(3-nitrophenyl)carbamate

ethyl N-chlorosulfonyl-N-(3-nitrophenyl)carbamate (PubChem CID 87295711) has the molecular formula C9H9ClN2O6S and a molecular weight of 308.70 g/mol. Its IUPAC name is ethyl N-chlorosulfonyl-N-(3-nitrophenyl)carbamate.

Molecular Properties

Compound Nameethyl N-chlorosulfonyl-N-(3-nitrophenyl)carbamate
PubChem CID87295711
Molecular FormulaC9H9ClN2O6S
Molecular Weight308.70 g/mol
Exact Mass307.99
IUPAC Nameethyl N-chlorosulfonyl-N-(3-nitrophenyl)carbamate
SMILESCCOC(=O)N(c1cccc([N+](=O)[O-])c1)S(=O)(=O)Cl
InChIInChI=1S/C9H9ClN2O6S/c1-2-18-9(13)11(19(10,16)17)7-4-3-5-8(6-7)12(14)15/h3-6H,2H2,1H3
InChIKeyWDZKFQMBXLUTMF-UHFFFAOYSA-N
XLogP2.04
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.70
LogP ≤ 52.04
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

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diethyl 2-methyl-2-[(3-nitrophenyl)methyl]propanedioate
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ethyl 3-amino-2-cyano-3-(N-methyl-3-nitroanilino)prop-2-enoate
CID 70599664
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CID 19389141
1-(3-methylphenyl)-1-(3-nitrophenyl)urea
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ethyl 2-chloro-3-(3-nitrophenyl)propanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl N-chlorosulfonyl-N-(3-nitrophenyl)carbamate?
The IUPAC name of ethyl N-chlorosulfonyl-N-(3-nitrophenyl)carbamate (CID 87295711) is ethyl N-chlorosulfonyl-N-(3-nitrophenyl)carbamate.
What is the SMILES notation for ethyl N-chlorosulfonyl-N-(3-nitrophenyl)carbamate?
The canonical SMILES for ethyl N-chlorosulfonyl-N-(3-nitrophenyl)carbamate is CCOC(=O)N(c1cccc([N+](=O)[O-])c1)S(=O)(=O)Cl.
What is the InChIKey of ethyl N-chlorosulfonyl-N-(3-nitrophenyl)carbamate?
The InChIKey is WDZKFQMBXLUTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O6S/c1-2-18-9(13)11(19(10,16)17)7-4-3-5-8(6-7)12(14)15/h3-6H,2H2,1H3.
What are the key properties of ethyl N-chlorosulfonyl-N-(3-nitrophenyl)carbamate?
ethyl N-chlorosulfonyl-N-(3-nitrophenyl)carbamate has a molecular weight of 308.70 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-chlorosulfonyl-N-(3-nitrophenyl)carbamate is sourced from PubChem (CID 87295711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).