4-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-2-methoxybenzenesulfonyl chloride

C17H14ClNO7S — CID 101103561

IUPAC4-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-2-methoxybenzenesulfonyl chloride
SMILESCOc1cc2c(cc1OC)C(=O)N(c1ccc(S(=O)(=O)Cl)c(OC)c1)C2=O
InChIInChI=1S/C17H14ClNO7S/c1-24-12-7-10-11(8-13(12)25-2)17(21)19(16(10)20)9-4-5-15(27(18,22)23)14(6-9)26-3/h4-8H,1-3H3
InChIKeyCRCWVJZUUALQHE-UHFFFAOYSA-N
MW411.82 g/mol
LogP2.44
Rot. Bonds5

About 4-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-2-methoxybenzenesulfonyl chloride

4-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-2-methoxybenzenesulfonyl chloride (PubChem CID 101103561) has the molecular formula C17H14ClNO7S and a molecular weight of 411.82 g/mol. Its IUPAC name is 4-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-2-methoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-2-methoxybenzenesulfonyl chloride
PubChem CID101103561
Molecular FormulaC17H14ClNO7S
Molecular Weight411.82 g/mol
Exact Mass411.02
IUPAC Name4-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-2-methoxybenzenesulfonyl chloride
SMILESCOc1cc2c(cc1OC)C(=O)N(c1ccc(S(=O)(=O)Cl)c(OC)c1)C2=O
InChIInChI=1S/C17H14ClNO7S/c1-24-12-7-10-11(8-13(12)25-2)17(21)19(16(10)20)9-4-5-15(27(18,22)23)14(6-9)26-3/h4-8H,1-3H3
InChIKeyCRCWVJZUUALQHE-UHFFFAOYSA-N
XLogP2.44
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.82
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-methoxybenzenesulfonyl chloride
CID 15725376
2-(3,4-dimethoxyphenyl)-5-nitroisoindole-1,3-dione
CID 110168012
5,6-dichloro-2-(3,4,5-trimethoxyphenyl)isoindole-1,3-dione
CID 53231891
2-(4-amino-3-methoxyphenyl)-5-methylisoindole-1,3-dione
CID 61350557
2-[4,6-bis(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-1,3,5-triazin-2-yl]-5,6-dimethoxyisoindole-1,3-dione
CID 20721736
2-(3-methoxy-4-methylsulfanylphenyl)isoindole-1,3-dione
CID 168519200
6-(4-methoxy-3-methylphenyl)-13-(4-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 59266889
2-(4-methoxy-3-nitrophenyl)-5-nitroisoindole-1,3-dione
CID 4184601
4-(cyclopropylsulfonylamino)-2-methoxybenzenesulfonyl chloride
CID 64552204
4-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonic acid
CID 168511809
3-methoxy-8-oxo-6,7-dihydro-5H-naphthalene-2-sulfonyl chloride
CID 43118917
2-benzyl-5,6-dimethoxyisoindole-1,3-dione
CID 91665603

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-2-methoxybenzenesulfonyl chloride?
The IUPAC name of 4-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-2-methoxybenzenesulfonyl chloride (CID 101103561) is 4-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-2-methoxybenzenesulfonyl chloride.
What is the SMILES notation for 4-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-2-methoxybenzenesulfonyl chloride?
The canonical SMILES for 4-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-2-methoxybenzenesulfonyl chloride is COc1cc2c(cc1OC)C(=O)N(c1ccc(S(=O)(=O)Cl)c(OC)c1)C2=O.
What is the InChIKey of 4-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-2-methoxybenzenesulfonyl chloride?
The InChIKey is CRCWVJZUUALQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO7S/c1-24-12-7-10-11(8-13(12)25-2)17(21)19(16(10)20)9-4-5-15(27(18,22)23)14(6-9)26-3/h4-8H,1-3H3.
What are the key properties of 4-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-2-methoxybenzenesulfonyl chloride?
4-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-2-methoxybenzenesulfonyl chloride has a molecular weight of 411.82 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-2-methoxybenzenesulfonyl chloride is sourced from PubChem (CID 101103561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).