2,2-difluoro-3-hydroxy-3-phenyloctanethioic S-acid

C14H18F2O2S — CID 19598275

IUPAC2,2-difluoro-3-hydroxy-3-phenyloctanethioic S-acid
SMILESCCCCCC(O)(c1ccccc1)C(F)(F)C(=O)S
InChIInChI=1S/C14H18F2O2S/c1-2-3-7-10-13(18,14(15,16)12(17)19)11-8-5-4-6-9-11/h4-6,8-9,18H,2-3,7,10H2,1H3,(H,17,19)
InChIKeyHNRPNMOTUMVVGQ-UHFFFAOYSA-N
MW288.36 g/mol
LogP3.55
Rot. Bonds7

About 2,2-difluoro-3-hydroxy-3-phenyloctanethioic S-acid

2,2-difluoro-3-hydroxy-3-phenyloctanethioic S-acid (PubChem CID 19598275) has the molecular formula C14H18F2O2S and a molecular weight of 288.36 g/mol. Its IUPAC name is 2,2-difluoro-3-hydroxy-3-phenyloctanethioic S-acid.

Molecular Properties

Compound Name2,2-difluoro-3-hydroxy-3-phenyloctanethioic S-acid
PubChem CID19598275
Molecular FormulaC14H18F2O2S
Molecular Weight288.36 g/mol
Exact Mass288.10
IUPAC Name2,2-difluoro-3-hydroxy-3-phenyloctanethioic S-acid
SMILESCCCCCC(O)(c1ccccc1)C(F)(F)C(=O)S
InChIInChI=1S/C14H18F2O2S/c1-2-3-7-10-13(18,14(15,16)12(17)19)11-8-5-4-6-9-11/h4-6,8-9,18H,2-3,7,10H2,1H3,(H,17,19)
InChIKeyHNRPNMOTUMVVGQ-UHFFFAOYSA-N
XLogP3.55
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-butyl-2,2-difluoro-3-hydroxyoctanethioic S-acid
CID 19598281
1,1-difluoroheptylbenzene
CID 12070547
1,1,1-triphenyl-2-sulfanylheptan-2-ol
CID 129116461
2-nonyl-2-phenylpropanedioic acid
CID 70554602
1,1-diphenylhexan-1-amine
CID 20568221
2,3,3-trihydroxy-2-phenyloctadecanoic acid
CID 67655490
5-phenyltetradecan-5-ol
CID 175223116
5-phenylundecan-5-ol
CID 175525363
2-methyl-2-phenyldecanoic acid
CID 154177551
2-bromo-2-phenylheptanamide
CID 57012582
2-methyl-2-phenylnonadecanoic acid
CID 140988291
calcium;hydride;2-octyl-2-phenylpropanedioic acid
CID 174969095

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-hydroxy-3-phenyloctanethioic S-acid?
The IUPAC name of 2,2-difluoro-3-hydroxy-3-phenyloctanethioic S-acid (CID 19598275) is 2,2-difluoro-3-hydroxy-3-phenyloctanethioic S-acid.
What is the SMILES notation for 2,2-difluoro-3-hydroxy-3-phenyloctanethioic S-acid?
The canonical SMILES for 2,2-difluoro-3-hydroxy-3-phenyloctanethioic S-acid is CCCCCC(O)(c1ccccc1)C(F)(F)C(=O)S.
What is the InChIKey of 2,2-difluoro-3-hydroxy-3-phenyloctanethioic S-acid?
The InChIKey is HNRPNMOTUMVVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O2S/c1-2-3-7-10-13(18,14(15,16)12(17)19)11-8-5-4-6-9-11/h4-6,8-9,18H,2-3,7,10H2,1H3,(H,17,19).
What are the key properties of 2,2-difluoro-3-hydroxy-3-phenyloctanethioic S-acid?
2,2-difluoro-3-hydroxy-3-phenyloctanethioic S-acid has a molecular weight of 288.36 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-hydroxy-3-phenyloctanethioic S-acid is sourced from PubChem (CID 19598275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).