(5R)-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]hexanoic acid

C13H18O4S — CID 11021957

IUPAC(5R)-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]hexanoic acid
SMILESCc1ccc([S@](=O)C[C@H](O)CCCC(=O)O)cc1
InChIInChI=1S/C13H18O4S/c1-10-5-7-12(8-6-10)18(17)9-11(14)3-2-4-13(15)16/h5-8,11,14H,2-4,9H2,1H3,(H,15,16)/t11-,18-/m1/s1
InChIKeyGQVOJVGVQUBTOY-ADLMAVQZSA-N
MW270.35 g/mol
LogP1.72
Rot. Bonds7

About (5R)-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]hexanoic acid

(5R)-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]hexanoic acid (PubChem CID 11021957) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is (5R)-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]hexanoic acid.

Molecular Properties

Compound Name(5R)-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]hexanoic acid
PubChem CID11021957
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name(5R)-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]hexanoic acid
SMILESCc1ccc([S@](=O)C[C@H](O)CCCC(=O)O)cc1
InChIInChI=1S/C13H18O4S/c1-10-5-7-12(8-6-10)18(17)9-11(14)3-2-4-13(15)16/h5-8,11,14H,2-4,9H2,1H3,(H,15,16)/t11-,18-/m1/s1
InChIKeyGQVOJVGVQUBTOY-ADLMAVQZSA-N
XLogP1.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Methylphenyl)sulfanylhexanoic acid
CID 85893591
6-Tosylglucose
CID 129647052
(3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-[(S)-(4-methylphenyl)sulfinyl]hexanoic acid
CID 10937284
(3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-(4-methylphenyl)sulfanylhexanoic acid
CID 11121471
Tert-butyl 6-hydroxy-7-[4-(trifluoromethyl)phenyl]sulfonylheptanoate
CID 156213025
6-Hydroxy-7-[4-(trifluoromethyl)phenyl]sulfonylheptanoic acid
CID 156213425
6-Hydroxy-7-[4-(trifluoromethyl)phenyl]sulfanylheptanoic acid
CID 156719264
6-Methoxy-7-[4-(trifluoromethyl)phenyl]sulfonylheptanoic acid
CID 167254412
2-(p-Tolylsulfonyl)dodecanoic acid
CID 488152
methyl 6-[(S)-(4-methylphenyl)sulfinyl]-5-oxohexanoate
CID 14889052
ethyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate
CID 11335894
methyl (3E)-7-hydroxy-4,8-dimethyl-2-(4-methylphenyl)sulfonylnona-3,8-dienoate
CID 14019331

Frequently Asked Questions

What is the IUPAC name of (5R)-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]hexanoic acid?
The IUPAC name of (5R)-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]hexanoic acid (CID 11021957) is (5R)-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]hexanoic acid.
What is the SMILES notation for (5R)-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]hexanoic acid?
The canonical SMILES for (5R)-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]hexanoic acid is Cc1ccc([S@](=O)C[C@H](O)CCCC(=O)O)cc1.
What is the InChIKey of (5R)-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]hexanoic acid?
The InChIKey is GQVOJVGVQUBTOY-ADLMAVQZSA-N. The full InChI is InChI=1S/C13H18O4S/c1-10-5-7-12(8-6-10)18(17)9-11(14)3-2-4-13(15)16/h5-8,11,14H,2-4,9H2,1H3,(H,15,16)/t11-,18-/m1/s1.
What are the key properties of (5R)-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]hexanoic acid?
(5R)-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]hexanoic acid has a molecular weight of 270.35 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]hexanoic acid is sourced from PubChem (CID 11021957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).