methyl 1-[4-(1-methoxycarbonyl-2-methylcyclopropyl)sulfonylphenyl]sulfonyl-2-methylcyclopropane-1-carboxylate

C18H22O8S2 — CID 118199289

IUPACmethyl 1-[4-(1-methoxycarbonyl-2-methylcyclopropyl)sulfonylphenyl]sulfonyl-2-methylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)c2ccc(S(=O)(=O)C3(C(=O)OC)CC3C)cc2)CC1C
InChIInChI=1S/C18H22O8S2/c1-11-9-17(11,15(19)25-3)27(21,22)13-5-7-14(8-6-13)28(23,24)18(10-12(18)2)16(20)26-4/h5-8,11-12H,9-10H2,1-4H3
InChIKeyWZTFTXDGFHQVMR-UHFFFAOYSA-N
MW430.50 g/mol
LogP1.14
Rot. Bonds6

About methyl 1-[4-(1-methoxycarbonyl-2-methylcyclopropyl)sulfonylphenyl]sulfonyl-2-methylcyclopropane-1-carboxylate

methyl 1-[4-(1-methoxycarbonyl-2-methylcyclopropyl)sulfonylphenyl]sulfonyl-2-methylcyclopropane-1-carboxylate (PubChem CID 118199289) has the molecular formula C18H22O8S2 and a molecular weight of 430.50 g/mol. Its IUPAC name is methyl 1-[4-(1-methoxycarbonyl-2-methylcyclopropyl)sulfonylphenyl]sulfonyl-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(1-methoxycarbonyl-2-methylcyclopropyl)sulfonylphenyl]sulfonyl-2-methylcyclopropane-1-carboxylate
PubChem CID118199289
Molecular FormulaC18H22O8S2
Molecular Weight430.50 g/mol
Exact Mass430.08
IUPAC Namemethyl 1-[4-(1-methoxycarbonyl-2-methylcyclopropyl)sulfonylphenyl]sulfonyl-2-methylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)c2ccc(S(=O)(=O)C3(C(=O)OC)CC3C)cc2)CC1C
InChIInChI=1S/C18H22O8S2/c1-11-9-17(11,15(19)25-3)27(21,22)13-5-7-14(8-6-13)28(23,24)18(10-12(18)2)16(20)26-4/h5-8,11-12H,9-10H2,1-4H3
InChIKeyWZTFTXDGFHQVMR-UHFFFAOYSA-N
XLogP1.14
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(1-methoxycarbonyl-2-methylcyclopropyl)sulfonylphenyl]sulfonyl-2-methylcyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-(1-methoxycarbonyl-2-methylcyclopropyl)sulfonylphenyl]sulfonyl-2-methylcyclopropane-1-carboxylate (CID 118199289) is methyl 1-[4-(1-methoxycarbonyl-2-methylcyclopropyl)sulfonylphenyl]sulfonyl-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-(1-methoxycarbonyl-2-methylcyclopropyl)sulfonylphenyl]sulfonyl-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-(1-methoxycarbonyl-2-methylcyclopropyl)sulfonylphenyl]sulfonyl-2-methylcyclopropane-1-carboxylate is COC(=O)C1(S(=O)(=O)c2ccc(S(=O)(=O)C3(C(=O)OC)CC3C)cc2)CC1C.
What is the InChIKey of methyl 1-[4-(1-methoxycarbonyl-2-methylcyclopropyl)sulfonylphenyl]sulfonyl-2-methylcyclopropane-1-carboxylate?
The InChIKey is WZTFTXDGFHQVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O8S2/c1-11-9-17(11,15(19)25-3)27(21,22)13-5-7-14(8-6-13)28(23,24)18(10-12(18)2)16(20)26-4/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of methyl 1-[4-(1-methoxycarbonyl-2-methylcyclopropyl)sulfonylphenyl]sulfonyl-2-methylcyclopropane-1-carboxylate?
methyl 1-[4-(1-methoxycarbonyl-2-methylcyclopropyl)sulfonylphenyl]sulfonyl-2-methylcyclopropane-1-carboxylate has a molecular weight of 430.50 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(1-methoxycarbonyl-2-methylcyclopropyl)sulfonylphenyl]sulfonyl-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 118199289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).