(2R)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfanylhept-5-en-2-ol

C19H29F2O4PS — CID 10669921

IUPAC(2R)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfanylhept-5-en-2-ol
SMILESCCOP(=O)(OCC)C(F)(F)[C@@H](O)C(CC=C(C)C)Sc1ccc(C)cc1
InChIInChI=1S/C19H29F2O4PS/c1-6-24-26(23,25-7-2)19(20,21)18(22)17(13-8-14(3)4)27-16-11-9-15(5)10-12-16/h8-12,17-18,22H,6-7,13H2,1-5H3/t17?,18-/m0/s1
InChIKeyCVIOPNCTAVWJDH-ZVAWYAOSSA-N
MW422.47 g/mol
LogP6.03
Rot. Bonds11

About (2R)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfanylhept-5-en-2-ol

(2R)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfanylhept-5-en-2-ol (PubChem CID 10669921) has the molecular formula C19H29F2O4PS and a molecular weight of 422.47 g/mol. Its IUPAC name is (2R)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfanylhept-5-en-2-ol.

Molecular Properties

Compound Name(2R)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfanylhept-5-en-2-ol
PubChem CID10669921
Molecular FormulaC19H29F2O4PS
Molecular Weight422.47 g/mol
Exact Mass422.15
IUPAC Name(2R)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfanylhept-5-en-2-ol
SMILESCCOP(=O)(OCC)C(F)(F)[C@@H](O)C(CC=C(C)C)Sc1ccc(C)cc1
InChIInChI=1S/C19H29F2O4PS/c1-6-24-26(23,25-7-2)19(20,21)18(22)17(13-8-14(3)4)27-16-11-9-15(5)10-12-16/h8-12,17-18,22H,6-7,13H2,1-5H3/t17?,18-/m0/s1
InChIKeyCVIOPNCTAVWJDH-ZVAWYAOSSA-N
XLogP6.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.47
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Ethoxy-3,3-difluoro-6,6-dimethyl-5-(4-methylphenyl)sulfanyl-1,2lambda5-oxaphosphinine 2-oxide
CID 135010102
1-[Diethoxyphosphoryl(difluoro)methyl]-4-methylsulfanylbenzene
CID 166444638
(2R,3R)-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-ol
CID 23243902
1-(Diethoxyphosphorylmethyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene
CID 53712658
1-[Bis[di(propan-2-yloxy)phosphoryl]methylsulfanyl]-3-(trifluoromethyl)benzene
CID 54512864
1-(Diethoxyphosphorylmethyl)-4-(trifluoromethylsulfanyl)benzene
CID 59609961
1,1,1,4,4,4-Hexafluorobutan-2-yloxy-[(4-methylsulfonylphenyl)methyl]phosphinic acid
CID 87953540
(2E,4E)-5-methyl-2-[(Z)-3-methylpent-2-en-2-yl]-7-[4-(trifluoromethyl)phenyl]sulfanylhepta-2,4-diene-1,3-diol
CID 144605305
2,2-Dimethyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-ol;ethane
CID 144624044
4-Methyl-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-ol
CID 163896321
[Diethyl-[4-(trifluoromethyl)phenyl]-lambda4-sulfanyl]phosphonic acid
CID 174855348
(2S,3R)-1-fluoro-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-ol
CID 10493325

Frequently Asked Questions

What is the IUPAC name of (2R)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfanylhept-5-en-2-ol?
The IUPAC name of (2R)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfanylhept-5-en-2-ol (CID 10669921) is (2R)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfanylhept-5-en-2-ol.
What is the SMILES notation for (2R)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfanylhept-5-en-2-ol?
The canonical SMILES for (2R)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfanylhept-5-en-2-ol is CCOP(=O)(OCC)C(F)(F)[C@@H](O)C(CC=C(C)C)Sc1ccc(C)cc1.
What is the InChIKey of (2R)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfanylhept-5-en-2-ol?
The InChIKey is CVIOPNCTAVWJDH-ZVAWYAOSSA-N. The full InChI is InChI=1S/C19H29F2O4PS/c1-6-24-26(23,25-7-2)19(20,21)18(22)17(13-8-14(3)4)27-16-11-9-15(5)10-12-16/h8-12,17-18,22H,6-7,13H2,1-5H3/t17?,18-/m0/s1.
What are the key properties of (2R)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfanylhept-5-en-2-ol?
(2R)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfanylhept-5-en-2-ol has a molecular weight of 422.47 g/mol, XLogP of 6.03, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfanylhept-5-en-2-ol is sourced from PubChem (CID 10669921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).