methyl 2-chlorosulfonyl-4-methoxy-5-nitrobenzoate

C9H8ClNO7S — CID 167459516

IUPACmethyl 2-chlorosulfonyl-4-methoxy-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(OC)cc1S(=O)(=O)Cl
InChIInChI=1S/C9H8ClNO7S/c1-17-7-4-8(19(10,15)16)5(9(12)18-2)3-6(7)11(13)14/h3-4H,1-2H3
InChIKeyNLITWEREUGHEEY-UHFFFAOYSA-N
MW309.68 g/mol
LogP1.32
Rot. Bonds4

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

methyl 2-chlorosulfonyl-4-methoxy-5-nitrobenzoate (PubChem CID 167459516) has the molecular formula C9H8ClNO7S and a molecular weight of 309.68 g/mol. Its IUPAC name is methyl 2-chlorosulfonyl-4-methoxy-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-chlorosulfonyl-4-methoxy-5-nitrobenzoate
PubChem CID167459516
Molecular FormulaC9H8ClNO7S
Molecular Weight309.68 g/mol
Exact Mass308.97
IUPAC Namemethyl 2-chlorosulfonyl-4-methoxy-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(OC)cc1S(=O)(=O)Cl
InChIInChI=1S/C9H8ClNO7S/c1-17-7-4-8(19(10,15)16)5(9(12)18-2)3-6(7)11(13)14/h3-4H,1-2H3
InChIKeyNLITWEREUGHEEY-UHFFFAOYSA-N
XLogP1.32
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.68
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-hydroxy-4-methoxy-5-nitrobenzoate
CID 71669123
methyl 2-hydroxy-5-methoxy-4-nitrobenzoate
CID 165356318
methyl 5-chloro-4-chlorosulfonyl-2-nitrobenzoate
CID 131511242
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
2-bromo-4-methoxy-5-nitrobenzenesulfonyl chloride
CID 171005589
4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066
2,4-dimethoxy-5-nitrobenzoyl chloride
CID 21406539
methyl 2-methoxy-5-nitro-4-sulfanylbenzoate
CID 18670273
methyl 3-chlorosulfonyl-2,6-difluoro-5-nitrobenzoate
CID 79773539
2-bromo-4-methoxy-5-nitrobenzoyl chloride
CID 171007108
ethane;methyl 4-formyl-2-methoxy-5-nitrobenzoate
CID 145020183
methyl 5-chlorosulfonyl-2-methoxybenzoate
CID 43436733

Frequently Asked Questions

What is the IUPAC name of methyl 2-chlorosulfonyl-4-methoxy-5-nitrobenzoate?
The IUPAC name of methyl 2-chlorosulfonyl-4-methoxy-5-nitrobenzoate (CID 167459516) is methyl 2-chlorosulfonyl-4-methoxy-5-nitrobenzoate.
What is the SMILES notation for methyl 2-chlorosulfonyl-4-methoxy-5-nitrobenzoate?
The canonical SMILES for methyl 2-chlorosulfonyl-4-methoxy-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])c(OC)cc1S(=O)(=O)Cl.
What is the InChIKey of methyl 2-chlorosulfonyl-4-methoxy-5-nitrobenzoate?
The InChIKey is NLITWEREUGHEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO7S/c1-17-7-4-8(19(10,15)16)5(9(12)18-2)3-6(7)11(13)14/h3-4H,1-2H3.
What are the key properties of methyl 2-chlorosulfonyl-4-methoxy-5-nitrobenzoate?
methyl 2-chlorosulfonyl-4-methoxy-5-nitrobenzoate has a molecular weight of 309.68 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chlorosulfonyl-4-methoxy-5-nitrobenzoate is sourced from PubChem (CID 167459516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).