(2R)-4-[4-(4-hydroxyphenyl)phenyl]-2-methyl-2-methylsulfonylbutanoic acid

C18H20O5S — CID 56950998

IUPAC(2R)-4-[4-(4-hydroxyphenyl)phenyl]-2-methyl-2-methylsulfonylbutanoic acid
SMILESC[C@@](CCc1ccc(-c2ccc(O)cc2)cc1)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C18H20O5S/c1-18(17(20)21,24(2,22)23)12-11-13-3-5-14(6-4-13)15-7-9-16(19)10-8-15/h3-10,19H,11-12H2,1-2H3,(H,20,21)/t18-/m1/s1
InChIKeyKLVDFUDHPIQNQQ-GOSISDBHSA-N
MW348.42 g/mol
LogP2.88
Rot. Bonds6

About (2R)-4-[4-(4-hydroxyphenyl)phenyl]-2-methyl-2-methylsulfonylbutanoic acid

(2R)-4-[4-(4-hydroxyphenyl)phenyl]-2-methyl-2-methylsulfonylbutanoic acid (PubChem CID 56950998) has the molecular formula C18H20O5S and a molecular weight of 348.42 g/mol. Its IUPAC name is (2R)-4-[4-(4-hydroxyphenyl)phenyl]-2-methyl-2-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name(2R)-4-[4-(4-hydroxyphenyl)phenyl]-2-methyl-2-methylsulfonylbutanoic acid
PubChem CID56950998
Molecular FormulaC18H20O5S
Molecular Weight348.42 g/mol
Exact Mass348.10
IUPAC Name(2R)-4-[4-(4-hydroxyphenyl)phenyl]-2-methyl-2-methylsulfonylbutanoic acid
SMILESC[C@@](CCc1ccc(-c2ccc(O)cc2)cc1)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C18H20O5S/c1-18(17(20)21,24(2,22)23)12-11-13-3-5-14(6-4-13)15-7-9-16(19)10-8-15/h3-10,19H,11-12H2,1-2H3,(H,20,21)/t18-/m1/s1
InChIKeyKLVDFUDHPIQNQQ-GOSISDBHSA-N
XLogP2.88
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-(4-hydroxyphenyl)phenyl]-2-methyl-2-methylsulfonylbutanoic acid?
The IUPAC name of (2R)-4-[4-(4-hydroxyphenyl)phenyl]-2-methyl-2-methylsulfonylbutanoic acid (CID 56950998) is (2R)-4-[4-(4-hydroxyphenyl)phenyl]-2-methyl-2-methylsulfonylbutanoic acid.
What is the SMILES notation for (2R)-4-[4-(4-hydroxyphenyl)phenyl]-2-methyl-2-methylsulfonylbutanoic acid?
The canonical SMILES for (2R)-4-[4-(4-hydroxyphenyl)phenyl]-2-methyl-2-methylsulfonylbutanoic acid is C[C@@](CCc1ccc(-c2ccc(O)cc2)cc1)(C(=O)O)S(C)(=O)=O.
What is the InChIKey of (2R)-4-[4-(4-hydroxyphenyl)phenyl]-2-methyl-2-methylsulfonylbutanoic acid?
The InChIKey is KLVDFUDHPIQNQQ-GOSISDBHSA-N. The full InChI is InChI=1S/C18H20O5S/c1-18(17(20)21,24(2,22)23)12-11-13-3-5-14(6-4-13)15-7-9-16(19)10-8-15/h3-10,19H,11-12H2,1-2H3,(H,20,21)/t18-/m1/s1.
What are the key properties of (2R)-4-[4-(4-hydroxyphenyl)phenyl]-2-methyl-2-methylsulfonylbutanoic acid?
(2R)-4-[4-(4-hydroxyphenyl)phenyl]-2-methyl-2-methylsulfonylbutanoic acid has a molecular weight of 348.42 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[4-(4-hydroxyphenyl)phenyl]-2-methyl-2-methylsulfonylbutanoic acid is sourced from PubChem (CID 56950998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).