methyl 5-chloro-4-chlorosulfonyl-2-nitrobenzoate

C8H5Cl2NO6S — CID 131511242

IUPACmethyl 5-chloro-4-chlorosulfonyl-2-nitrobenzoate
SMILESCOC(=O)c1cc(Cl)c(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5Cl2NO6S/c1-17-8(12)4-2-5(9)7(18(10,15)16)3-6(4)11(13)14/h2-3H,1H3
InChIKeyRTTYQMDXKPZLOF-UHFFFAOYSA-N
MW314.10 g/mol
LogP1.96
Rot. Bonds3

About methyl 5-chloro-4-chlorosulfonyl-2-nitrobenzoate

methyl 5-chloro-4-chlorosulfonyl-2-nitrobenzoate (PubChem CID 131511242) has the molecular formula C8H5Cl2NO6S and a molecular weight of 314.10 g/mol. Its IUPAC name is methyl 5-chloro-4-chlorosulfonyl-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-chloro-4-chlorosulfonyl-2-nitrobenzoate
PubChem CID131511242
Molecular FormulaC8H5Cl2NO6S
Molecular Weight314.10 g/mol
Exact Mass312.92
IUPAC Namemethyl 5-chloro-4-chlorosulfonyl-2-nitrobenzoate
SMILESCOC(=O)c1cc(Cl)c(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5Cl2NO6S/c1-17-8(12)4-2-5(9)7(18(10,15)16)3-6(4)11(13)14/h2-3H,1H3
InChIKeyRTTYQMDXKPZLOF-UHFFFAOYSA-N
XLogP1.96
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.10
LogP ≤ 51.96
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 2-chlorosulfonyl-4-methoxy-5-nitrobenzoate
CID 167459516
methyl 3-chlorosulfonyl-2,6-difluoro-5-nitrobenzoate
CID 79773539
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
methyl 5-bromo-4-methyl-2-nitrobenzoate
CID 131297350
methyl 5-methylsulfonyl-2-nitrobenzoate
CID 58967438
2-chloro-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride
CID 172969027
methyl 5-methylsulfonyl-2-nitro-4-pentan-3-ylbenzoate
CID 54430572
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
methyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 43436756
methyl 4-chloro-3-chlorosulfonylbenzoate
CID 18071846
methyl 4-butyl-5-methylsulfonyl-2-nitrobenzoate
CID 18937370
methyl 5-nitro-1H-indole-6-carboxylate
CID 74890529

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-4-chlorosulfonyl-2-nitrobenzoate?
The IUPAC name of methyl 5-chloro-4-chlorosulfonyl-2-nitrobenzoate (CID 131511242) is methyl 5-chloro-4-chlorosulfonyl-2-nitrobenzoate.
What is the SMILES notation for methyl 5-chloro-4-chlorosulfonyl-2-nitrobenzoate?
The canonical SMILES for methyl 5-chloro-4-chlorosulfonyl-2-nitrobenzoate is COC(=O)c1cc(Cl)c(S(=O)(=O)Cl)cc1[N+](=O)[O-].
What is the InChIKey of methyl 5-chloro-4-chlorosulfonyl-2-nitrobenzoate?
The InChIKey is RTTYQMDXKPZLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2NO6S/c1-17-8(12)4-2-5(9)7(18(10,15)16)3-6(4)11(13)14/h2-3H,1H3.
What are the key properties of methyl 5-chloro-4-chlorosulfonyl-2-nitrobenzoate?
methyl 5-chloro-4-chlorosulfonyl-2-nitrobenzoate has a molecular weight of 314.10 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-4-chlorosulfonyl-2-nitrobenzoate is sourced from PubChem (CID 131511242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).