2,4-bis(benzenesulfonyl)-2-methylpentan-3-one

C18H20O5S2 — CID 10429878

IUPAC2,4-bis(benzenesulfonyl)-2-methylpentan-3-one
SMILESCC(C(=O)C(C)(C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20O5S2/c1-14(24(20,21)15-10-6-4-7-11-15)17(19)18(2,3)25(22,23)16-12-8-5-9-13-16/h4-14H,1-3H3
InChIKeyPCRTWEVYLVMDQI-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.67
Rot. Bonds6

About 2,4-bis(benzenesulfonyl)-2-methylpentan-3-one

2,4-bis(benzenesulfonyl)-2-methylpentan-3-one (PubChem CID 10429878) has the molecular formula C18H20O5S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2,4-bis(benzenesulfonyl)-2-methylpentan-3-one.

Molecular Properties

Compound Name2,4-bis(benzenesulfonyl)-2-methylpentan-3-one
PubChem CID10429878
Molecular FormulaC18H20O5S2
Molecular Weight380.49 g/mol
Exact Mass380.08
IUPAC Name2,4-bis(benzenesulfonyl)-2-methylpentan-3-one
SMILESCC(C(=O)C(C)(C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20O5S2/c1-14(24(20,21)15-10-6-4-7-11-15)17(19)18(2,3)25(22,23)16-12-8-5-9-13-16/h4-14H,1-3H3
InChIKeyPCRTWEVYLVMDQI-UHFFFAOYSA-N
XLogP2.67
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-hydroxyethyl 2-(benzenesulfonyl)-2-methylpropanoate
CID 135330972
2-(3-tert-butylphenyl)sulfonylpropanoic acid
CID 70809975
2-(benzenesulfonyl)-1-(4-chlorophenyl)propan-1-one
CID 62916858
2-(benzenesulfonyl)-N,N-dibenzylpropanamide
CID 112779733
benzene;tribromomethylsulfonylbenzene
CID 70302042
(2R)-2-(benzenesulfonyl)-2-phenylpropanoic acid
CID 134877867
2-[1-(benzenesulfonyl)ethyl]benzoic acid
CID 5232707
tert-butyl (2S,3S)-3-(benzenesulfonyl)-2-benzoylbutanoate
CID 10762873
1-bromoethylsulfonylbenzene
CID 13411545
ethane;trifluoromethylsulfonylbenzene
CID 144556552
2-methyl-2-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one
CID 13445258
1,2-bis(benzenesulfonyl)ethane-1,2-diol
CID 158874761

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(benzenesulfonyl)-2-methylpentan-3-one?
The IUPAC name of 2,4-bis(benzenesulfonyl)-2-methylpentan-3-one (CID 10429878) is 2,4-bis(benzenesulfonyl)-2-methylpentan-3-one.
What is the SMILES notation for 2,4-bis(benzenesulfonyl)-2-methylpentan-3-one?
The canonical SMILES for 2,4-bis(benzenesulfonyl)-2-methylpentan-3-one is CC(C(=O)C(C)(C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2,4-bis(benzenesulfonyl)-2-methylpentan-3-one?
The InChIKey is PCRTWEVYLVMDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5S2/c1-14(24(20,21)15-10-6-4-7-11-15)17(19)18(2,3)25(22,23)16-12-8-5-9-13-16/h4-14H,1-3H3.
What are the key properties of 2,4-bis(benzenesulfonyl)-2-methylpentan-3-one?
2,4-bis(benzenesulfonyl)-2-methylpentan-3-one has a molecular weight of 380.49 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(benzenesulfonyl)-2-methylpentan-3-one is sourced from PubChem (CID 10429878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).