7-hydroxy-4,4-bis(phenylsulfanyl)heptanoic acid

C19H22O3S2 — CID 138548628

IUPAC7-hydroxy-4,4-bis(phenylsulfanyl)heptanoic acid
SMILESO=C(O)CCC(CCCO)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C19H22O3S2/c20-15-7-13-19(14-12-18(21)22,23-16-8-3-1-4-9-16)24-17-10-5-2-6-11-17/h1-6,8-11,20H,7,12-15H2,(H,21,22)
InChIKeyYGWDFKATJKTUHP-UHFFFAOYSA-N
MW362.52 g/mol
LogP4.90
Rot. Bonds10

About 7-hydroxy-4,4-bis(phenylsulfanyl)heptanoic acid

7-hydroxy-4,4-bis(phenylsulfanyl)heptanoic acid (PubChem CID 138548628) has the molecular formula C19H22O3S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 7-hydroxy-4,4-bis(phenylsulfanyl)heptanoic acid.

Molecular Properties

Compound Name7-hydroxy-4,4-bis(phenylsulfanyl)heptanoic acid
PubChem CID138548628
Molecular FormulaC19H22O3S2
Molecular Weight362.52 g/mol
Exact Mass362.10
IUPAC Name7-hydroxy-4,4-bis(phenylsulfanyl)heptanoic acid
SMILESO=C(O)CCC(CCCO)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C19H22O3S2/c20-15-7-13-19(14-12-18(21)22,23-16-8-3-1-4-9-16)24-17-10-5-2-6-11-17/h1-6,8-11,20H,7,12-15H2,(H,21,22)
InChIKeyYGWDFKATJKTUHP-UHFFFAOYSA-N
XLogP4.90
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tributyl-[7-carboxy-5,5-bis(phenylsulfanyl)heptyl]phosphanium
CID 71532363
7-(butylamino)-7-oxo-4,4-bis(phenylsulfanyl)heptanoic acid
CID 166768173
4-methyl-4-phenylsulfanylnonanoic acid
CID 90393356
7-methoxy-4-methyl-7-oxo-4-phenylsulfanylheptanoic acid
CID 90393238
4-methyl-4-phenylsulfanylhexane-1,5-diol
CID 134894677
tributyl-(6-carboxy-4-methyl-4-phenylsulfanylhexyl)phosphanium
CID 90393243
butanedioic acid;propane-1,3-diol;terephthalic acid
CID 163992644
3-[2-(5-hydroxypentyl)phenyl]propanoic acid
CID 19921971
benzene-1,3-dicarboxylic acid;hexanedioic acid;hexane-1,6-diol
CID 67386946
7-[(7-hydroxy-4-methyl-4-phenylheptyl)carbamothioylamino]-4-methyl-4-phenylheptanoic acid
CID 11431986
5-hydroxypentanoic acid
CID 25945
benzoic acid;2-phenylsulfanylethanol
CID 71357973

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4,4-bis(phenylsulfanyl)heptanoic acid?
The IUPAC name of 7-hydroxy-4,4-bis(phenylsulfanyl)heptanoic acid (CID 138548628) is 7-hydroxy-4,4-bis(phenylsulfanyl)heptanoic acid.
What is the SMILES notation for 7-hydroxy-4,4-bis(phenylsulfanyl)heptanoic acid?
The canonical SMILES for 7-hydroxy-4,4-bis(phenylsulfanyl)heptanoic acid is O=C(O)CCC(CCCO)(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of 7-hydroxy-4,4-bis(phenylsulfanyl)heptanoic acid?
The InChIKey is YGWDFKATJKTUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3S2/c20-15-7-13-19(14-12-18(21)22,23-16-8-3-1-4-9-16)24-17-10-5-2-6-11-17/h1-6,8-11,20H,7,12-15H2,(H,21,22).
What are the key properties of 7-hydroxy-4,4-bis(phenylsulfanyl)heptanoic acid?
7-hydroxy-4,4-bis(phenylsulfanyl)heptanoic acid has a molecular weight of 362.52 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4,4-bis(phenylsulfanyl)heptanoic acid is sourced from PubChem (CID 138548628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).