methyl 2-(benzenesulfonylmethyl)-5-[4-(benzenesulfonylmethyl)-3-methoxycarbonylphenyl]benzoate

C30H26O8S2 — CID 25171997

IUPACmethyl 2-(benzenesulfonylmethyl)-5-[4-(benzenesulfonylmethyl)-3-methoxycarbonylphenyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(CS(=O)(=O)c3ccccc3)c(C(=O)OC)c2)ccc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C30H26O8S2/c1-37-29(31)27-17-21(13-15-23(27)19-39(33,34)25-9-5-3-6-10-25)22-14-16-24(28(18-22)30(32)38-2)20-40(35,36)26-11-7-4-8-12-26/h3-18H,19-20H2,1-2H3
InChIKeySEBQDMAIROHIIT-UHFFFAOYSA-N
MW578.66 g/mol
LogP4.87
Rot. Bonds9

About methyl 2-(benzenesulfonylmethyl)-5-[4-(benzenesulfonylmethyl)-3-methoxycarbonylphenyl]benzoate

methyl 2-(benzenesulfonylmethyl)-5-[4-(benzenesulfonylmethyl)-3-methoxycarbonylphenyl]benzoate (PubChem CID 25171997) has the molecular formula C30H26O8S2 and a molecular weight of 578.66 g/mol. Its IUPAC name is methyl 2-(benzenesulfonylmethyl)-5-[4-(benzenesulfonylmethyl)-3-methoxycarbonylphenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonylmethyl)-5-[4-(benzenesulfonylmethyl)-3-methoxycarbonylphenyl]benzoate
PubChem CID25171997
Molecular FormulaC30H26O8S2
Molecular Weight578.66 g/mol
Exact Mass578.11
IUPAC Namemethyl 2-(benzenesulfonylmethyl)-5-[4-(benzenesulfonylmethyl)-3-methoxycarbonylphenyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(CS(=O)(=O)c3ccccc3)c(C(=O)OC)c2)ccc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C30H26O8S2/c1-37-29(31)27-17-21(13-15-23(27)19-39(33,34)25-9-5-3-6-10-25)22-14-16-24(28(18-22)30(32)38-2)20-40(35,36)26-11-7-4-8-12-26/h3-18H,19-20H2,1-2H3
InChIKeySEBQDMAIROHIIT-UHFFFAOYSA-N
XLogP4.87
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.66
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-(benzenesulfonylmethyl)-5-[4-(benzenesulfonylmethyl)-3-methoxycarbonylphenyl]benzoate with MolForge

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Related Compounds

methyl 2-[(3-fluorophenyl)sulfonylmethyl]benzoate
CID 82957935
benzenesulfonyl chloride;methyl 2-amino-4-phenylbenzoate;methyl 2-(benzenesulfonylmethyl)-4-phenylbenzoate;methylphosphane
CID 158612627
methyl 3-[(2-methoxy-5-phenylphenyl)methylsulfonyl]benzoate
CID 157359654
methyl 2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylate
CID 67107686
4-(benzenesulfonylmethyl)-5-methylthiophene-2-carboxylic acid
CID 80730204
methyl 2-(benzenesulfonylmethyl)-3-nitrobenzoate
CID 1473503
methyl 3-[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]-2-methylbenzoate
CID 30804496
1-(benzenesulfonylmethyl)-2-(methoxymethyl)benzene
CID 122679524
methyl 3-(benzenesulfonylmethylamino)-2,5-dimethylbenzoate
CID 54501520
4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride
CID 175770469
2-amino-5-phenylbenzoic acid;methyl 2-amino-5-phenylbenzoate
CID 159000318
methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylmethyl]benzoate
CID 148692278

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonylmethyl)-5-[4-(benzenesulfonylmethyl)-3-methoxycarbonylphenyl]benzoate?
The IUPAC name of methyl 2-(benzenesulfonylmethyl)-5-[4-(benzenesulfonylmethyl)-3-methoxycarbonylphenyl]benzoate (CID 25171997) is methyl 2-(benzenesulfonylmethyl)-5-[4-(benzenesulfonylmethyl)-3-methoxycarbonylphenyl]benzoate.
What is the SMILES notation for methyl 2-(benzenesulfonylmethyl)-5-[4-(benzenesulfonylmethyl)-3-methoxycarbonylphenyl]benzoate?
The canonical SMILES for methyl 2-(benzenesulfonylmethyl)-5-[4-(benzenesulfonylmethyl)-3-methoxycarbonylphenyl]benzoate is COC(=O)c1cc(-c2ccc(CS(=O)(=O)c3ccccc3)c(C(=O)OC)c2)ccc1CS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfonylmethyl)-5-[4-(benzenesulfonylmethyl)-3-methoxycarbonylphenyl]benzoate?
The InChIKey is SEBQDMAIROHIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O8S2/c1-37-29(31)27-17-21(13-15-23(27)19-39(33,34)25-9-5-3-6-10-25)22-14-16-24(28(18-22)30(32)38-2)20-40(35,36)26-11-7-4-8-12-26/h3-18H,19-20H2,1-2H3.
What are the key properties of methyl 2-(benzenesulfonylmethyl)-5-[4-(benzenesulfonylmethyl)-3-methoxycarbonylphenyl]benzoate?
methyl 2-(benzenesulfonylmethyl)-5-[4-(benzenesulfonylmethyl)-3-methoxycarbonylphenyl]benzoate has a molecular weight of 578.66 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonylmethyl)-5-[4-(benzenesulfonylmethyl)-3-methoxycarbonylphenyl]benzoate is sourced from PubChem (CID 25171997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).