7-phenyl-3-phenylsulfanylheptanoic acid

C19H22O2S — CID 18790157

IUPAC7-phenyl-3-phenylsulfanylheptanoic acid
SMILESO=C(O)CC(CCCCc1ccccc1)Sc1ccccc1
InChIInChI=1S/C19H22O2S/c20-19(21)15-18(22-17-12-5-2-6-13-17)14-8-7-11-16-9-3-1-4-10-16/h1-6,9-10,12-13,18H,7-8,11,14-15H2,(H,20,21)
InChIKeyVVHZEGVGDQNSPV-UHFFFAOYSA-N
MW314.45 g/mol
LogP5.03
Rot. Bonds9

About 7-phenyl-3-phenylsulfanylheptanoic acid

7-phenyl-3-phenylsulfanylheptanoic acid (PubChem CID 18790157) has the molecular formula C19H22O2S and a molecular weight of 314.45 g/mol. Its IUPAC name is 7-phenyl-3-phenylsulfanylheptanoic acid.

Molecular Properties

Compound Name7-phenyl-3-phenylsulfanylheptanoic acid
PubChem CID18790157
Molecular FormulaC19H22O2S
Molecular Weight314.45 g/mol
Exact Mass314.13
IUPAC Name7-phenyl-3-phenylsulfanylheptanoic acid
SMILESO=C(O)CC(CCCCc1ccccc1)Sc1ccccc1
InChIInChI=1S/C19H22O2S/c20-19(21)15-18(22-17-12-5-2-6-13-17)14-8-7-11-16-9-3-1-4-10-16/h1-6,9-10,12-13,18H,7-8,11,14-15H2,(H,20,21)
InChIKeyVVHZEGVGDQNSPV-UHFFFAOYSA-N
XLogP5.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.45
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-cyclopentyloxy-4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid
CID 18363145
tert-butyl 3-(3,4-dimethoxyphenyl)sulfanyl-7-phenylheptanoate
CID 10670305
2-(8-phenyloctyl)propanedioic acid
CID 20544236
3-(8-phenyloctan-3-ylsulfanyl)propanoic acid
CID 174249496
(3S)-3-(4-bromophenyl)sulfanylheptanoic acid
CID 129385929
2-formamido-6-phenylhexanoic acid
CID 114333732
(5R,6R)-5-hydroxy-8-phenyl-6-phenylsulfanyloctanoic acid
CID 13105333
3-(3-phenylpropyl)octadecanoic acid
CID 146469520
3-azido-6-phenylhexanoic acid
CID 139971707
(2S)-2-acetamido-7-phenylheptanoic acid
CID 129362724
2-(4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid
CID 23047903
2-nitroso-6-phenylhexanoic acid
CID 57068529

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-3-phenylsulfanylheptanoic acid?
The IUPAC name of 7-phenyl-3-phenylsulfanylheptanoic acid (CID 18790157) is 7-phenyl-3-phenylsulfanylheptanoic acid.
What is the SMILES notation for 7-phenyl-3-phenylsulfanylheptanoic acid?
The canonical SMILES for 7-phenyl-3-phenylsulfanylheptanoic acid is O=C(O)CC(CCCCc1ccccc1)Sc1ccccc1.
What is the InChIKey of 7-phenyl-3-phenylsulfanylheptanoic acid?
The InChIKey is VVHZEGVGDQNSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2S/c20-19(21)15-18(22-17-12-5-2-6-13-17)14-8-7-11-16-9-3-1-4-10-16/h1-6,9-10,12-13,18H,7-8,11,14-15H2,(H,20,21).
What are the key properties of 7-phenyl-3-phenylsulfanylheptanoic acid?
7-phenyl-3-phenylsulfanylheptanoic acid has a molecular weight of 314.45 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-3-phenylsulfanylheptanoic acid is sourced from PubChem (CID 18790157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).