3-methylbutyl 5-chlorosulfonyl-2-methoxybenzoate

C13H17ClO5S — CID 65396581

IUPAC3-methylbutyl 5-chlorosulfonyl-2-methoxybenzoate
SMILESCOc1ccc(S(=O)(=O)Cl)cc1C(=O)OCCC(C)C
InChIInChI=1S/C13H17ClO5S/c1-9(2)6-7-19-13(15)11-8-10(20(14,16)17)4-5-12(11)18-3/h4-5,8-9H,6-7H2,1-3H3
InChIKeyZIUVHKPNPJTFLO-UHFFFAOYSA-N
MW320.79 g/mol
LogP2.83
Rot. Bonds6

About 3-methylbutyl 5-chlorosulfonyl-2-methoxybenzoate

3-methylbutyl 5-chlorosulfonyl-2-methoxybenzoate (PubChem CID 65396581) has the molecular formula C13H17ClO5S and a molecular weight of 320.79 g/mol. Its IUPAC name is 3-methylbutyl 5-chlorosulfonyl-2-methoxybenzoate.

Molecular Properties

Compound Name3-methylbutyl 5-chlorosulfonyl-2-methoxybenzoate
PubChem CID65396581
Molecular FormulaC13H17ClO5S
Molecular Weight320.79 g/mol
Exact Mass320.05
IUPAC Name3-methylbutyl 5-chlorosulfonyl-2-methoxybenzoate
SMILESCOc1ccc(S(=O)(=O)Cl)cc1C(=O)OCCC(C)C
InChIInChI=1S/C13H17ClO5S/c1-9(2)6-7-19-13(15)11-8-10(20(14,16)17)4-5-12(11)18-3/h4-5,8-9H,6-7H2,1-3H3
InChIKeyZIUVHKPNPJTFLO-UHFFFAOYSA-N
XLogP2.83
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.79
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxypropyl 5-chlorosulfonyl-2-methoxybenzoate
CID 65397137
methyl 5-chlorosulfonyl-2-methoxybenzoate
CID 43436733
3-methylbutyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65398507
3-acetyl-4-methoxybenzenesulfonyl chloride
CID 15579448
2-methoxyethyl 2-methoxy-5-sulfamoylbenzoate
CID 27910852
propyl 5-chlorosulfonyl-2-ethoxybenzoate
CID 65395767
2-methoxyethyl 5-chlorosulfonyl-2-methylbenzoate
CID 65375266
2-methylpentyl 2-methoxy-5-sulfamoylbenzoate
CID 103286167
4-methylpentyl 2,3-dichloro-5-chlorosulfonylbenzoate
CID 65373540
2-cyclopropylethyl 5-chlorosulfonyl-2-ethoxybenzoate
CID 106206893
propyl 5-chlorosulfonyl-2-methylbenzoate
CID 65398255
3-methylbutyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
CID 65396394

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 5-chlorosulfonyl-2-methoxybenzoate?
The IUPAC name of 3-methylbutyl 5-chlorosulfonyl-2-methoxybenzoate (CID 65396581) is 3-methylbutyl 5-chlorosulfonyl-2-methoxybenzoate.
What is the SMILES notation for 3-methylbutyl 5-chlorosulfonyl-2-methoxybenzoate?
The canonical SMILES for 3-methylbutyl 5-chlorosulfonyl-2-methoxybenzoate is COc1ccc(S(=O)(=O)Cl)cc1C(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl 5-chlorosulfonyl-2-methoxybenzoate?
The InChIKey is ZIUVHKPNPJTFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO5S/c1-9(2)6-7-19-13(15)11-8-10(20(14,16)17)4-5-12(11)18-3/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 3-methylbutyl 5-chlorosulfonyl-2-methoxybenzoate?
3-methylbutyl 5-chlorosulfonyl-2-methoxybenzoate has a molecular weight of 320.79 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 5-chlorosulfonyl-2-methoxybenzoate is sourced from PubChem (CID 65396581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).