methyl 3-chlorosulfonyl-5-nitrobenzoate

C8H6ClNO6S — CID 43436723

IUPACmethyl 3-chlorosulfonyl-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C8H6ClNO6S/c1-16-8(11)5-2-6(10(12)13)4-7(3-5)17(9,14)15/h2-4H,1H3
InChIKeyDJPFYRHLOQOJKZ-UHFFFAOYSA-N
MW279.66 g/mol
LogP1.31
Rot. Bonds3

About methyl 3-chlorosulfonyl-5-nitrobenzoate

methyl 3-chlorosulfonyl-5-nitrobenzoate (PubChem CID 43436723) has the molecular formula C8H6ClNO6S and a molecular weight of 279.66 g/mol. Its IUPAC name is methyl 3-chlorosulfonyl-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-chlorosulfonyl-5-nitrobenzoate
PubChem CID43436723
Molecular FormulaC8H6ClNO6S
Molecular Weight279.66 g/mol
Exact Mass278.96
IUPAC Namemethyl 3-chlorosulfonyl-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C8H6ClNO6S/c1-16-8(11)5-2-6(10(12)13)4-7(3-5)17(9,14)15/h2-4H,1H3
InChIKeyDJPFYRHLOQOJKZ-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

2-methoxyethyl 3-chlorosulfonyl-5-nitrobenzoate
CID 65373531
3-methoxypropyl 3-chlorosulfonyl-5-nitrobenzoate
CID 65395988
1-methoxypropan-2-yl 3-chlorosulfonyl-5-nitrobenzoate
CID 65374736
methyl 3-nitrobenzoate;sulfuryl dichloride
CID 160807486
CID 57465046
CID 57465046
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164
methyl 3-(4-chlorophenyl)-5-nitrobenzoate
CID 625971
potassium trifluoro-(3-methoxycarbonyl-5-nitrophenyl)boranuide
CID 44717221
methyl 3-nitro-5-[3-nitro-5-(trimethoxymethyl)benzoyl]benzoate
CID 57303879
methyl 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171894761
ethane;methyl 3-nitrobenzoate
CID 166455377

Frequently Asked Questions

What is the IUPAC name of methyl 3-chlorosulfonyl-5-nitrobenzoate?
The IUPAC name of methyl 3-chlorosulfonyl-5-nitrobenzoate (CID 43436723) is methyl 3-chlorosulfonyl-5-nitrobenzoate.
What is the SMILES notation for methyl 3-chlorosulfonyl-5-nitrobenzoate?
The canonical SMILES for methyl 3-chlorosulfonyl-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1.
What is the InChIKey of methyl 3-chlorosulfonyl-5-nitrobenzoate?
The InChIKey is DJPFYRHLOQOJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO6S/c1-16-8(11)5-2-6(10(12)13)4-7(3-5)17(9,14)15/h2-4H,1H3.
What are the key properties of methyl 3-chlorosulfonyl-5-nitrobenzoate?
methyl 3-chlorosulfonyl-5-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 3-chlorosulfonyl-5-nitrobenzoate is sourced from PubChem (CID 43436723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).