11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid

C32H41F5O4S — CID 12043777

IUPAC11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid
SMILESC[C@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1CCCCCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C32H41F5O4S/c1-30(23-13-15-24(38)16-14-23)21-42-28-20-25(39)17-18-26(28)27(30)12-8-6-4-2-3-5-7-10-22(29(40)41)11-9-19-31(33,34)32(35,36)37/h13-18,20,22,27,38-39H,2-12,19,21H2,1H3,(H,40,41)/t22?,27-,30-/m1/s1
InChIKeyUMZQMGHTQHUFHI-SQEVJMJHSA-N
MW616.73 g/mol
LogP9.82
Rot. Bonds16

About 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid

11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid (PubChem CID 12043777) has the molecular formula C32H41F5O4S and a molecular weight of 616.73 g/mol. Its IUPAC name is 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid.

Molecular Properties

Compound Name11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid
PubChem CID12043777
Molecular FormulaC32H41F5O4S
Molecular Weight616.73 g/mol
Exact Mass616.26
IUPAC Name11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid
SMILESC[C@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1CCCCCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C32H41F5O4S/c1-30(23-13-15-24(38)16-14-23)21-42-28-20-25(39)17-18-26(28)27(30)12-8-6-4-2-3-5-7-10-22(29(40)41)11-9-19-31(33,34)32(35,36)37/h13-18,20,22,27,38-39H,2-12,19,21H2,1H3,(H,40,41)/t22?,27-,30-/m1/s1
InChIKeyUMZQMGHTQHUFHI-SQEVJMJHSA-N
XLogP9.82
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.73
LogP ≤ 59.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 44414505
CID 44414602
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CID 44414605
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CID 44414607
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CID 44414504
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CID 44414603
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CID 44414604
CID 44414604

Frequently Asked Questions

What is the IUPAC name of 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid?
The IUPAC name of 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid (CID 12043777) is 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid.
What is the SMILES notation for 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid?
The canonical SMILES for 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid is C[C@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1CCCCCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid?
The InChIKey is UMZQMGHTQHUFHI-SQEVJMJHSA-N. The full InChI is InChI=1S/C32H41F5O4S/c1-30(23-13-15-24(38)16-14-23)21-42-28-20-25(39)17-18-26(28)27(30)12-8-6-4-2-3-5-7-10-22(29(40)41)11-9-19-31(33,34)32(35,36)37/h13-18,20,22,27,38-39H,2-12,19,21H2,1H3,(H,40,41)/t22?,27-,30-/m1/s1.
What are the key properties of 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid?
11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid has a molecular weight of 616.73 g/mol, XLogP of 9.82, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid is sourced from PubChem (CID 12043777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).