methyl 3,5-bis(benzenesulfonyl)-1,2,6,6a-tetrahydropentalene-1-carboxylate

C22H20O6S2 — CID 10411202

IUPACmethyl 3,5-bis(benzenesulfonyl)-1,2,6,6a-tetrahydropentalene-1-carboxylate
SMILESCOC(=O)C1CC(S(=O)(=O)c2ccccc2)=C2C=C(S(=O)(=O)c3ccccc3)CC21
InChIInChI=1S/C22H20O6S2/c1-28-22(23)20-14-21(30(26,27)16-10-6-3-7-11-16)19-13-17(12-18(19)20)29(24,25)15-8-4-2-5-9-15/h2-11,13,18,20H,12,14H2,1H3
InChIKeyGTFDUWBZMVATDY-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.29
Rot. Bonds5

About methyl 3,5-bis(benzenesulfonyl)-1,2,6,6a-tetrahydropentalene-1-carboxylate

methyl 3,5-bis(benzenesulfonyl)-1,2,6,6a-tetrahydropentalene-1-carboxylate (PubChem CID 10411202) has the molecular formula C22H20O6S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is methyl 3,5-bis(benzenesulfonyl)-1,2,6,6a-tetrahydropentalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,5-bis(benzenesulfonyl)-1,2,6,6a-tetrahydropentalene-1-carboxylate
PubChem CID10411202
Molecular FormulaC22H20O6S2
Molecular Weight444.53 g/mol
Exact Mass444.07
IUPAC Namemethyl 3,5-bis(benzenesulfonyl)-1,2,6,6a-tetrahydropentalene-1-carboxylate
SMILESCOC(=O)C1CC(S(=O)(=O)c2ccccc2)=C2C=C(S(=O)(=O)c3ccccc3)CC21
InChIInChI=1S/C22H20O6S2/c1-28-22(23)20-14-21(30(26,27)16-10-6-3-7-11-16)19-13-17(12-18(19)20)29(24,25)15-8-4-2-5-9-15/h2-11,13,18,20H,12,14H2,1H3
InChIKeyGTFDUWBZMVATDY-UHFFFAOYSA-N
XLogP3.29
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (E)-2-(benzenesulfonyl)-5-phenylpent-4-enoate
CID 10616427
Ethyl 3-[bis(benzenesulfonyl)-fluoromethyl]pentanoate
CID 140119072
methyl (2R)-2-[(1R)-2-[(S)-(4-methylphenyl)sulfinyl]cyclopent-2-en-1-yl]propanoate
CID 11460566
dimethyl (1R,2R)-4-(4-methylphenyl)sulfonylcyclohex-4-ene-1,2-dicarboxylate
CID 12457105
Methyl 4-methyl-4-(4-methylphenyl)sulfonylhex-5-enoate
CID 12592290
Ethyl 2-[2,2-bis(phenylsulfanyl)propyl]pent-4-enoate
CID 13843907
methyl (1R,2R)-4-(benzenesulfonyl)-2-methylcyclohex-3-ene-1-carboxylate
CID 13897753
Methyl 4-(benzenesulfonyl)cyclohex-3-ene-1-carboxylate
CID 13897758
Methyl 3-(benzenesulfonyl)cyclohex-3-ene-1-carboxylate
CID 13897759
Dimethyl 2,2-bis[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate
CID 46243359
methyl (1S,5S)-5-(benzenesulfonyl)cyclohex-3-ene-1-carboxylate
CID 101686029
methyl (3R)-2-(benzenesulfonyl)-3-(2-phenylethyl)pent-4-enoate
CID 102238798

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-bis(benzenesulfonyl)-1,2,6,6a-tetrahydropentalene-1-carboxylate?
The IUPAC name of methyl 3,5-bis(benzenesulfonyl)-1,2,6,6a-tetrahydropentalene-1-carboxylate (CID 10411202) is methyl 3,5-bis(benzenesulfonyl)-1,2,6,6a-tetrahydropentalene-1-carboxylate.
What is the SMILES notation for methyl 3,5-bis(benzenesulfonyl)-1,2,6,6a-tetrahydropentalene-1-carboxylate?
The canonical SMILES for methyl 3,5-bis(benzenesulfonyl)-1,2,6,6a-tetrahydropentalene-1-carboxylate is COC(=O)C1CC(S(=O)(=O)c2ccccc2)=C2C=C(S(=O)(=O)c3ccccc3)CC21.
What is the InChIKey of methyl 3,5-bis(benzenesulfonyl)-1,2,6,6a-tetrahydropentalene-1-carboxylate?
The InChIKey is GTFDUWBZMVATDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O6S2/c1-28-22(23)20-14-21(30(26,27)16-10-6-3-7-11-16)19-13-17(12-18(19)20)29(24,25)15-8-4-2-5-9-15/h2-11,13,18,20H,12,14H2,1H3.
What are the key properties of methyl 3,5-bis(benzenesulfonyl)-1,2,6,6a-tetrahydropentalene-1-carboxylate?
methyl 3,5-bis(benzenesulfonyl)-1,2,6,6a-tetrahydropentalene-1-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-bis(benzenesulfonyl)-1,2,6,6a-tetrahydropentalene-1-carboxylate is sourced from PubChem (CID 10411202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).