(3R,7S)-3,7-dimethyl-1-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]-8-(1-phenyltetrazol-5-yl)sulfanyloct-5-yn-4-ol

C31H33F9N4O3S — CID 162538334

IUPAC(3R,7S)-3,7-dimethyl-1-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]-8-(1-phenyltetrazol-5-yl)sulfanyloct-5-yn-4-ol
SMILESC[C@H](CCOCc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)C(O)C#C[C@H](C)CSc1nnnn1-c1ccccc1
InChIInChI=1S/C31H33F9N4O3S/c1-21(20-48-27-41-42-43-44(27)24-7-4-3-5-8-24)9-14-26(45)22(2)15-18-46-19-23-10-12-25(13-11-23)47-17-6-16-28(32,33)29(34,35)30(36,37)31(38,39)40/h3-5,7-8,10-13,21-22,26,45H,6,15-20H2,1-2H3/t21-,22+,26?/m0/s1
InChIKeyYPJHGPGCOYTNOL-SMWUWQHRSA-N
MW712.68 g/mol
LogP7.62
Rot. Bonds17

About (3R,7S)-3,7-dimethyl-1-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]-8-(1-phenyltetrazol-5-yl)sulfanyloct-5-yn-4-ol

(3R,7S)-3,7-dimethyl-1-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]-8-(1-phenyltetrazol-5-yl)sulfanyloct-5-yn-4-ol (PubChem CID 162538334) has the molecular formula C31H33F9N4O3S and a molecular weight of 712.68 g/mol. Its IUPAC name is (3R,7S)-3,7-dimethyl-1-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]-8-(1-phenyltetrazol-5-yl)sulfanyloct-5-yn-4-ol.

Molecular Properties

Compound Name(3R,7S)-3,7-dimethyl-1-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]-8-(1-phenyltetrazol-5-yl)sulfanyloct-5-yn-4-ol
PubChem CID162538334
Molecular FormulaC31H33F9N4O3S
Molecular Weight712.68 g/mol
Exact Mass712.21
IUPAC Name(3R,7S)-3,7-dimethyl-1-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]-8-(1-phenyltetrazol-5-yl)sulfanyloct-5-yn-4-ol
SMILESC[C@H](CCOCc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)C(O)C#C[C@H](C)CSc1nnnn1-c1ccccc1
InChIInChI=1S/C31H33F9N4O3S/c1-21(20-48-27-41-42-43-44(27)24-7-4-3-5-8-24)9-14-26(45)22(2)15-18-46-19-23-10-12-25(13-11-23)47-17-6-16-28(32,33)29(34,35)30(36,37)31(38,39)40/h3-5,7-8,10-13,21-22,26,45H,6,15-20H2,1-2H3/t21-,22+,26?/m0/s1
InChIKeyYPJHGPGCOYTNOL-SMWUWQHRSA-N
XLogP7.62
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.68
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R,7S)-3,7-dimethyl-1-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]-8-(1-phenyltetrazol-5-yl)sulfanyloct-5-yn-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2R)-2-methyl-4-phenylmethoxybutyl]sulfanyl-1-phenyltetrazole
CID 71733763
2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid
CID 43538118
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxybenzene
CID 86232636
1-phenyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]tetrazole
CID 52561620
1-phenoxy-3-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylpropan-2-ol
CID 51057207
3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-7-methyl-3,5-diphenylnonan-1-ol
CID 122498783
1-chloro-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol
CID 15140296
(E,2R,6R,7S)-2,6-dimethyl-7-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)phenyl]methoxy]oct-4-enal
CID 11563817
(2R,4E,6S,8E,10R,11R)-11-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-2,6,10-trimethyldodeca-4,8-dien-1-ol
CID 11564079
2-[1-(1-phenyltetrazol-5-yl)sulfanylpropan-2-yl]pyridine
CID 123935280
4-[5-[(2R)-2-hydroxypropyl]sulfanyltetrazol-1-yl]phenol
CID 106933316
1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)-4-[[(2R,3S,4E,7S,8E,11S)-3,7,11-trimethyltrideca-4,8,12-trien-2-yl]oxymethyl]benzene
CID 11629163

Frequently Asked Questions

What is the IUPAC name of (3R,7S)-3,7-dimethyl-1-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]-8-(1-phenyltetrazol-5-yl)sulfanyloct-5-yn-4-ol?
The IUPAC name of (3R,7S)-3,7-dimethyl-1-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]-8-(1-phenyltetrazol-5-yl)sulfanyloct-5-yn-4-ol (CID 162538334) is (3R,7S)-3,7-dimethyl-1-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]-8-(1-phenyltetrazol-5-yl)sulfanyloct-5-yn-4-ol.
What is the SMILES notation for (3R,7S)-3,7-dimethyl-1-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]-8-(1-phenyltetrazol-5-yl)sulfanyloct-5-yn-4-ol?
The canonical SMILES for (3R,7S)-3,7-dimethyl-1-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]-8-(1-phenyltetrazol-5-yl)sulfanyloct-5-yn-4-ol is C[C@H](CCOCc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)C(O)C#C[C@H](C)CSc1nnnn1-c1ccccc1.
What is the InChIKey of (3R,7S)-3,7-dimethyl-1-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]-8-(1-phenyltetrazol-5-yl)sulfanyloct-5-yn-4-ol?
The InChIKey is YPJHGPGCOYTNOL-SMWUWQHRSA-N. The full InChI is InChI=1S/C31H33F9N4O3S/c1-21(20-48-27-41-42-43-44(27)24-7-4-3-5-8-24)9-14-26(45)22(2)15-18-46-19-23-10-12-25(13-11-23)47-17-6-16-28(32,33)29(34,35)30(36,37)31(38,39)40/h3-5,7-8,10-13,21-22,26,45H,6,15-20H2,1-2H3/t21-,22+,26?/m0/s1.
What are the key properties of (3R,7S)-3,7-dimethyl-1-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]-8-(1-phenyltetrazol-5-yl)sulfanyloct-5-yn-4-ol?
(3R,7S)-3,7-dimethyl-1-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]-8-(1-phenyltetrazol-5-yl)sulfanyloct-5-yn-4-ol has a molecular weight of 712.68 g/mol, XLogP of 7.62, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S)-3,7-dimethyl-1-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]-8-(1-phenyltetrazol-5-yl)sulfanyloct-5-yn-4-ol is sourced from PubChem (CID 162538334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).