1-methoxypropan-2-yl 3-chlorosulfonyl-5-nitrobenzoate

C11H12ClNO7S — CID 65374736

IUPAC1-methoxypropan-2-yl 3-chlorosulfonyl-5-nitrobenzoate
SMILESCOCC(C)OC(=O)c1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C11H12ClNO7S/c1-7(6-19-2)20-11(14)8-3-9(13(15)16)5-10(4-8)21(12,17)18/h3-5,7H,6H2,1-2H3
InChIKeyVFLWABKPOXUWAS-UHFFFAOYSA-N
MW337.74 g/mol
LogP1.71
Rot. Bonds6

About 1-methoxypropan-2-yl 3-chlorosulfonyl-5-nitrobenzoate

1-methoxypropan-2-yl 3-chlorosulfonyl-5-nitrobenzoate (PubChem CID 65374736) has the molecular formula C11H12ClNO7S and a molecular weight of 337.74 g/mol. Its IUPAC name is 1-methoxypropan-2-yl 3-chlorosulfonyl-5-nitrobenzoate.

Molecular Properties

Compound Name1-methoxypropan-2-yl 3-chlorosulfonyl-5-nitrobenzoate
PubChem CID65374736
Molecular FormulaC11H12ClNO7S
Molecular Weight337.74 g/mol
Exact Mass337.00
IUPAC Name1-methoxypropan-2-yl 3-chlorosulfonyl-5-nitrobenzoate
SMILESCOCC(C)OC(=O)c1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C11H12ClNO7S/c1-7(6-19-2)20-11(14)8-3-9(13(15)16)5-10(4-8)21(12,17)18/h3-5,7H,6H2,1-2H3
InChIKeyVFLWABKPOXUWAS-UHFFFAOYSA-N
XLogP1.71
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.74
LogP ≤ 51.71
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

2-methoxyethyl 3-chlorosulfonyl-5-nitrobenzoate
CID 65373531
methyl 3-chlorosulfonyl-5-nitrobenzoate
CID 43436723
3-methoxypropyl 3-chlorosulfonyl-5-nitrobenzoate
CID 65395988
1-propan-2-yloxypropan-2-yl 3,5-dinitrobenzoate
CID 163526605
1-propoxypropan-2-yl 3,5-dinitrobenzoate
CID 139608518
(4-ethoxy-4-oxobutan-2-yl) 3,5-dinitrobenzoate
CID 12723173
1-methoxypropan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
CID 65374159
1-methoxypropan-2-yl 4-amino-3,5-dichlorobenzoate
CID 82830079
3-nitro-5-propan-2-yloxybenzenesulfonyl chloride
CID 80743116
methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate
CID 883976
2-(3-chlorosulfonyl-5-nitrophenyl)sulfonylethyl hydrogen sulfate
CID 172969456
butan-2-yl 4-nitrobenzoate
CID 591695

Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-2-yl 3-chlorosulfonyl-5-nitrobenzoate?
The IUPAC name of 1-methoxypropan-2-yl 3-chlorosulfonyl-5-nitrobenzoate (CID 65374736) is 1-methoxypropan-2-yl 3-chlorosulfonyl-5-nitrobenzoate.
What is the SMILES notation for 1-methoxypropan-2-yl 3-chlorosulfonyl-5-nitrobenzoate?
The canonical SMILES for 1-methoxypropan-2-yl 3-chlorosulfonyl-5-nitrobenzoate is COCC(C)OC(=O)c1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1.
What is the InChIKey of 1-methoxypropan-2-yl 3-chlorosulfonyl-5-nitrobenzoate?
The InChIKey is VFLWABKPOXUWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO7S/c1-7(6-19-2)20-11(14)8-3-9(13(15)16)5-10(4-8)21(12,17)18/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-methoxypropan-2-yl 3-chlorosulfonyl-5-nitrobenzoate?
1-methoxypropan-2-yl 3-chlorosulfonyl-5-nitrobenzoate has a molecular weight of 337.74 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-2-yl 3-chlorosulfonyl-5-nitrobenzoate is sourced from PubChem (CID 65374736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).