methyl 4,4-bis(benzenesulfonyl)-2,2-dimethylbutanoate

C19H22O6S2 — CID 139257034

IUPACmethyl 4,4-bis(benzenesulfonyl)-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H22O6S2/c1-19(2,18(20)25-3)14-17(26(21,22)15-10-6-4-7-11-15)27(23,24)16-12-8-5-9-13-16/h4-13,17H,14H2,1-3H3
InChIKeyOEIQUYYBAIQZAP-UHFFFAOYSA-N
MW410.51 g/mol
LogP2.85
Rot. Bonds7

About methyl 4,4-bis(benzenesulfonyl)-2,2-dimethylbutanoate

methyl 4,4-bis(benzenesulfonyl)-2,2-dimethylbutanoate (PubChem CID 139257034) has the molecular formula C19H22O6S2 and a molecular weight of 410.51 g/mol. Its IUPAC name is methyl 4,4-bis(benzenesulfonyl)-2,2-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 4,4-bis(benzenesulfonyl)-2,2-dimethylbutanoate
PubChem CID139257034
Molecular FormulaC19H22O6S2
Molecular Weight410.51 g/mol
Exact Mass410.09
IUPAC Namemethyl 4,4-bis(benzenesulfonyl)-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H22O6S2/c1-19(2,18(20)25-3)14-17(26(21,22)15-10-6-4-7-11-15)27(23,24)16-12-8-5-9-13-16/h4-13,17H,14H2,1-3H3
InChIKeyOEIQUYYBAIQZAP-UHFFFAOYSA-N
XLogP2.85
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4,4-bis(benzenesulfonyl)-2,2-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 3-(phenylsulfonyl)propionate
CID 4193353
Tert-butyl 3,3-bis(phenylsulfonyl)propanoate
CID 279782
Ethyl 3,3-bis(benzenesulfonyl)propanoate
CID 279787
1,2-Bis(phenylsulfinyl)ethane Palladium(II) Diacetate
CID 11562441
methyl (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methyl-2-methylidenebutanoate
CID 101966995
4-Hexenoic acid, 2-(phenylsulfonyl)-, methyl ester, (E)-
CID 5371576
Methyl 2-(benzenesulfonyl)hept-6-enoate
CID 10924011
5-(Benzenesulfonyl)-3,3-dimethyloxolan-2-one
CID 21727499
methyl (E)-2-(benzenesulfonyl)-5-phenylpent-4-enoate
CID 10616427
(2R)-4,4-bis(benzenesulfonyl)-2-propan-2-ylbutanal
CID 11703900
2-(Phenylsulfonyl)butanoic acid ethyl ester
CID 15130523
Ethyl 2-(benzenesulfonyl)-3-methylbutanoate
CID 15130525

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-bis(benzenesulfonyl)-2,2-dimethylbutanoate?
The IUPAC name of methyl 4,4-bis(benzenesulfonyl)-2,2-dimethylbutanoate (CID 139257034) is methyl 4,4-bis(benzenesulfonyl)-2,2-dimethylbutanoate.
What is the SMILES notation for methyl 4,4-bis(benzenesulfonyl)-2,2-dimethylbutanoate?
The canonical SMILES for methyl 4,4-bis(benzenesulfonyl)-2,2-dimethylbutanoate is COC(=O)C(C)(C)CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 4,4-bis(benzenesulfonyl)-2,2-dimethylbutanoate?
The InChIKey is OEIQUYYBAIQZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O6S2/c1-19(2,18(20)25-3)14-17(26(21,22)15-10-6-4-7-11-15)27(23,24)16-12-8-5-9-13-16/h4-13,17H,14H2,1-3H3.
What are the key properties of methyl 4,4-bis(benzenesulfonyl)-2,2-dimethylbutanoate?
methyl 4,4-bis(benzenesulfonyl)-2,2-dimethylbutanoate has a molecular weight of 410.51 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-bis(benzenesulfonyl)-2,2-dimethylbutanoate is sourced from PubChem (CID 139257034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).