methyl 2-chlorosulfonyl-4-nitrobenzoate

C8H6ClNO6S — CID 15240541

IUPACmethyl 2-chlorosulfonyl-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)Cl
InChIInChI=1S/C8H6ClNO6S/c1-16-8(11)6-3-2-5(10(12)13)4-7(6)17(9,14)15/h2-4H,1H3
InChIKeyMLTJLRTUMSHHNJ-UHFFFAOYSA-N
MW279.66 g/mol
LogP1.31
Rot. Bonds3

About methyl 2-chlorosulfonyl-4-nitrobenzoate

methyl 2-chlorosulfonyl-4-nitrobenzoate (PubChem CID 15240541) has the molecular formula C8H6ClNO6S and a molecular weight of 279.66 g/mol. Its IUPAC name is methyl 2-chlorosulfonyl-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-chlorosulfonyl-4-nitrobenzoate
PubChem CID15240541
Molecular FormulaC8H6ClNO6S
Molecular Weight279.66 g/mol
Exact Mass278.96
IUPAC Namemethyl 2-chlorosulfonyl-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)Cl
InChIInChI=1S/C8H6ClNO6S/c1-16-8(11)6-3-2-5(10(12)13)4-7(6)17(9,14)15/h2-4H,1H3
InChIKeyMLTJLRTUMSHHNJ-UHFFFAOYSA-N
XLogP1.31
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.66
LogP ≤ 51.31
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

Methyl 4-nitrobenzoate
CID 12083
Ethyl 4-nitrobenzoate
CID 7457
Butyl 4-nitrobenzoate
CID 67121
Benzoic acid, 4-nitro-, propyl ester
CID 7182
Hexyl 4-nitrobenzoate
CID 235654
1-Methylethyl 4-amino-2-(aminosulfonyl)benzoate
CID 9446
Methyl 3-fluoro-4-nitrobenzoate
CID 592761
2-Butylsulfonylethyl 4-nitrobenzoate
CID 44564525
p-Nitrobenzoic acid, isobutyl ester
CID 234278
Benzoic acid, 4-nitro-, pentyl ester
CID 84341
Benzoic acid, 5-nitro-2-sulfamoyl-, methyl ester
CID 50951
Methyl 2-fluoro-4-nitrobenzoate
CID 3013872

Frequently Asked Questions

What is the IUPAC name of methyl 2-chlorosulfonyl-4-nitrobenzoate?
The IUPAC name of methyl 2-chlorosulfonyl-4-nitrobenzoate (CID 15240541) is methyl 2-chlorosulfonyl-4-nitrobenzoate.
What is the SMILES notation for methyl 2-chlorosulfonyl-4-nitrobenzoate?
The canonical SMILES for methyl 2-chlorosulfonyl-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)Cl.
What is the InChIKey of methyl 2-chlorosulfonyl-4-nitrobenzoate?
The InChIKey is MLTJLRTUMSHHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO6S/c1-16-8(11)6-3-2-5(10(12)13)4-7(6)17(9,14)15/h2-4H,1H3.
What are the key properties of methyl 2-chlorosulfonyl-4-nitrobenzoate?
methyl 2-chlorosulfonyl-4-nitrobenzoate has a molecular weight of 279.66 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chlorosulfonyl-4-nitrobenzoate is sourced from PubChem (CID 15240541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).