2-methyl-1,3-bis-(4-methylphenyl)sulfonylpropan-2-ol

C18H22O5S2 — CID 2740216

IUPAC2-methyl-1,3-bis-(4-methylphenyl)sulfonylpropan-2-ol
SMILESCc1ccc(S(=O)(=O)CC(C)(O)CS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H22O5S2/c1-14-4-8-16(9-5-14)24(20,21)12-18(3,19)13-25(22,23)17-10-6-15(2)7-11-17/h4-11,19H,12-13H2,1-3H3
InChIKeyMMKKFKQJBQQLME-UHFFFAOYSA-N
MW382.50 g/mol
LogP2.30
Rot. Bonds6

About 2-methyl-1,3-bis-(4-methylphenyl)sulfonylpropan-2-ol

2-methyl-1,3-bis-(4-methylphenyl)sulfonylpropan-2-ol (PubChem CID 2740216) has the molecular formula C18H22O5S2 and a molecular weight of 382.50 g/mol. Its IUPAC name is 2-methyl-1,3-bis-(4-methylphenyl)sulfonylpropan-2-ol.

Molecular Properties

Compound Name2-methyl-1,3-bis-(4-methylphenyl)sulfonylpropan-2-ol
PubChem CID2740216
Molecular FormulaC18H22O5S2
Molecular Weight382.50 g/mol
Exact Mass382.09
IUPAC Name2-methyl-1,3-bis-(4-methylphenyl)sulfonylpropan-2-ol
SMILESCc1ccc(S(=O)(=O)CC(C)(O)CS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H22O5S2/c1-14-4-8-16(9-5-14)24(20,21)12-18(3,19)13-25(22,23)17-10-6-15(2)7-11-17/h4-11,19H,12-13H2,1-3H3
InChIKeyMMKKFKQJBQQLME-UHFFFAOYSA-N
XLogP2.30
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-bis-(4-methylphenyl)sulfonylpropan-2-ol?
The IUPAC name of 2-methyl-1,3-bis-(4-methylphenyl)sulfonylpropan-2-ol (CID 2740216) is 2-methyl-1,3-bis-(4-methylphenyl)sulfonylpropan-2-ol.
What is the SMILES notation for 2-methyl-1,3-bis-(4-methylphenyl)sulfonylpropan-2-ol?
The canonical SMILES for 2-methyl-1,3-bis-(4-methylphenyl)sulfonylpropan-2-ol is Cc1ccc(S(=O)(=O)CC(C)(O)CS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-methyl-1,3-bis-(4-methylphenyl)sulfonylpropan-2-ol?
The InChIKey is MMKKFKQJBQQLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5S2/c1-14-4-8-16(9-5-14)24(20,21)12-18(3,19)13-25(22,23)17-10-6-15(2)7-11-17/h4-11,19H,12-13H2,1-3H3.
What are the key properties of 2-methyl-1,3-bis-(4-methylphenyl)sulfonylpropan-2-ol?
2-methyl-1,3-bis-(4-methylphenyl)sulfonylpropan-2-ol has a molecular weight of 382.50 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-bis-(4-methylphenyl)sulfonylpropan-2-ol is sourced from PubChem (CID 2740216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).