tert-butyl (2R)-4,4-dimethyl-2-(4-methylsulfonylphenyl)pentanoate

C18H28O4S — CID 162406464

IUPACtert-butyl (2R)-4,4-dimethyl-2-(4-methylsulfonylphenyl)pentanoate
SMILESCC(C)(C)C[C@@H](C(=O)OC(C)(C)C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H28O4S/c1-17(2,3)12-15(16(19)22-18(4,5)6)13-8-10-14(11-9-13)23(7,20)21/h8-11,15H,12H2,1-7H3/t15-/m1/s1
InChIKeyFCXPCFTYUSKKAP-OAHLLOKOSA-N
MW340.49 g/mol
LogP3.95
Rot. Bonds4

About tert-butyl (2R)-4,4-dimethyl-2-(4-methylsulfonylphenyl)pentanoate

tert-butyl (2R)-4,4-dimethyl-2-(4-methylsulfonylphenyl)pentanoate (PubChem CID 162406464) has the molecular formula C18H28O4S and a molecular weight of 340.49 g/mol. Its IUPAC name is tert-butyl (2R)-4,4-dimethyl-2-(4-methylsulfonylphenyl)pentanoate.

Molecular Properties

Compound Nametert-butyl (2R)-4,4-dimethyl-2-(4-methylsulfonylphenyl)pentanoate
PubChem CID162406464
Molecular FormulaC18H28O4S
Molecular Weight340.49 g/mol
Exact Mass340.17
IUPAC Nametert-butyl (2R)-4,4-dimethyl-2-(4-methylsulfonylphenyl)pentanoate
SMILESCC(C)(C)C[C@@H](C(=O)OC(C)(C)C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H28O4S/c1-17(2,3)12-15(16(19)22-18(4,5)6)13-8-10-14(11-9-13)23(7,20)21/h8-11,15H,12H2,1-7H3/t15-/m1/s1
InChIKeyFCXPCFTYUSKKAP-OAHLLOKOSA-N
XLogP3.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5,5-dimethyl-3-(3-fluorophenyl)-4-(4-methylsulfonyl)phenyl-2(5H)-furanone
CID 9906892
4-Mesylphenylacetic acid
CID 572345
3-Benzyl-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 10108931
2-[4-(Propane-2-sulfonyl)phenyl]acetic acid
CID 30545073
6-Isopropyl-3-(4-methanesulfonyl-phenyl)-4-phenyl-pyran-2-one
CID 11485473
Methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propionate
CID 19261331
2-(4-(Ethanesulfonyl)phenyl)acetic acid
CID 4329829
trans-Dihydrorofecoxib
CID 44323766
(E)-2-(4-((2-Cyanovinyl)sulfonyl)phenyl)-2-methylpropanoic acid
CID 57393982
2-(4-Methanesulfonylphenyl)propanoic acid
CID 61238468
1-[4-(Methylsulfonyl)phenyl]-cyclopropanecarboxylic acid
CID 82497150
4-(4-methylsulfonylphenyl)-3-phenyl-3H-furan-2-one
CID 69758595

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4,4-dimethyl-2-(4-methylsulfonylphenyl)pentanoate?
The IUPAC name of tert-butyl (2R)-4,4-dimethyl-2-(4-methylsulfonylphenyl)pentanoate (CID 162406464) is tert-butyl (2R)-4,4-dimethyl-2-(4-methylsulfonylphenyl)pentanoate.
What is the SMILES notation for tert-butyl (2R)-4,4-dimethyl-2-(4-methylsulfonylphenyl)pentanoate?
The canonical SMILES for tert-butyl (2R)-4,4-dimethyl-2-(4-methylsulfonylphenyl)pentanoate is CC(C)(C)C[C@@H](C(=O)OC(C)(C)C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of tert-butyl (2R)-4,4-dimethyl-2-(4-methylsulfonylphenyl)pentanoate?
The InChIKey is FCXPCFTYUSKKAP-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H28O4S/c1-17(2,3)12-15(16(19)22-18(4,5)6)13-8-10-14(11-9-13)23(7,20)21/h8-11,15H,12H2,1-7H3/t15-/m1/s1.
What are the key properties of tert-butyl (2R)-4,4-dimethyl-2-(4-methylsulfonylphenyl)pentanoate?
tert-butyl (2R)-4,4-dimethyl-2-(4-methylsulfonylphenyl)pentanoate has a molecular weight of 340.49 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4,4-dimethyl-2-(4-methylsulfonylphenyl)pentanoate is sourced from PubChem (CID 162406464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).