(3S,5S)-3,5-dihydroxy-6-(4-methylphenyl)sulfinylhexanoic acid

C13H18O5S — CID 70182535

IUPAC(3S,5S)-3,5-dihydroxy-6-(4-methylphenyl)sulfinylhexanoic acid
SMILESCc1ccc(S(=O)C[C@@H](O)C[C@H](O)CC(=O)O)cc1
InChIInChI=1S/C13H18O5S/c1-9-2-4-12(5-3-9)19(18)8-11(15)6-10(14)7-13(16)17/h2-5,10-11,14-15H,6-8H2,1H3,(H,16,17)/t10-,11-,19?/m0/s1
InChIKeySSPSAKXQLYQHHM-JDSCLEBSSA-N
MW286.35 g/mol
LogP0.69
Rot. Bonds7

About (3S,5S)-3,5-dihydroxy-6-(4-methylphenyl)sulfinylhexanoic acid

(3S,5S)-3,5-dihydroxy-6-(4-methylphenyl)sulfinylhexanoic acid (PubChem CID 70182535) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is (3S,5S)-3,5-dihydroxy-6-(4-methylphenyl)sulfinylhexanoic acid.

Molecular Properties

Compound Name(3S,5S)-3,5-dihydroxy-6-(4-methylphenyl)sulfinylhexanoic acid
PubChem CID70182535
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name(3S,5S)-3,5-dihydroxy-6-(4-methylphenyl)sulfinylhexanoic acid
SMILESCc1ccc(S(=O)C[C@@H](O)C[C@H](O)CC(=O)O)cc1
InChIInChI=1S/C13H18O5S/c1-9-2-4-12(5-3-9)19(18)8-11(15)6-10(14)7-13(16)17/h2-5,10-11,14-15H,6-8H2,1H3,(H,16,17)/t10-,11-,19?/m0/s1
InChIKeySSPSAKXQLYQHHM-JDSCLEBSSA-N
XLogP0.69
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3,5-dihydroxy-6-(4-methylphenyl)sulfinylhexanoic acid?
The IUPAC name of (3S,5S)-3,5-dihydroxy-6-(4-methylphenyl)sulfinylhexanoic acid (CID 70182535) is (3S,5S)-3,5-dihydroxy-6-(4-methylphenyl)sulfinylhexanoic acid.
What is the SMILES notation for (3S,5S)-3,5-dihydroxy-6-(4-methylphenyl)sulfinylhexanoic acid?
The canonical SMILES for (3S,5S)-3,5-dihydroxy-6-(4-methylphenyl)sulfinylhexanoic acid is Cc1ccc(S(=O)C[C@@H](O)C[C@H](O)CC(=O)O)cc1.
What is the InChIKey of (3S,5S)-3,5-dihydroxy-6-(4-methylphenyl)sulfinylhexanoic acid?
The InChIKey is SSPSAKXQLYQHHM-JDSCLEBSSA-N. The full InChI is InChI=1S/C13H18O5S/c1-9-2-4-12(5-3-9)19(18)8-11(15)6-10(14)7-13(16)17/h2-5,10-11,14-15H,6-8H2,1H3,(H,16,17)/t10-,11-,19?/m0/s1.
What are the key properties of (3S,5S)-3,5-dihydroxy-6-(4-methylphenyl)sulfinylhexanoic acid?
(3S,5S)-3,5-dihydroxy-6-(4-methylphenyl)sulfinylhexanoic acid has a molecular weight of 286.35 g/mol, XLogP of 0.69, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3,5-dihydroxy-6-(4-methylphenyl)sulfinylhexanoic acid is sourced from PubChem (CID 70182535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).