fluorophosphonic acid;[3-(4-methoxyphenyl)-2-propylphenyl]methanethiol

C17H32F6O19P6S — CID 173312765

IUPACfluorophosphonic acid;[3-(4-methoxyphenyl)-2-propylphenyl]methanethiol
SMILESCCCc1c(CS)cccc1-c1ccc(OC)cc1.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F
InChIInChI=1S/C17H20OS.6FH2O3P/c1-3-5-16-14(12-19)6-4-7-17(16)13-8-10-15(18-2)11-9-13;6*1-5(2,3)4/h4,6-11,19H,3,5,12H2,1-2H3;6*(H2,2,3,4)
InChIKeyJMGWTGZCWYERIM-UHFFFAOYSA-N
MW872.32 g/mol
LogP5.04
Rot. Bonds5

About fluorophosphonic acid;[3-(4-methoxyphenyl)-2-propylphenyl]methanethiol

fluorophosphonic acid;[3-(4-methoxyphenyl)-2-propylphenyl]methanethiol (PubChem CID 173312765) has the molecular formula C17H32F6O19P6S and a molecular weight of 872.32 g/mol. Its IUPAC name is fluorophosphonic acid;[3-(4-methoxyphenyl)-2-propylphenyl]methanethiol.

Molecular Properties

Compound Namefluorophosphonic acid;[3-(4-methoxyphenyl)-2-propylphenyl]methanethiol
PubChem CID173312765
Molecular FormulaC17H32F6O19P6S
Molecular Weight872.32 g/mol
Exact Mass871.96
IUPAC Namefluorophosphonic acid;[3-(4-methoxyphenyl)-2-propylphenyl]methanethiol
SMILESCCCc1c(CS)cccc1-c1ccc(OC)cc1.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F
InChIInChI=1S/C17H20OS.6FH2O3P/c1-3-5-16-14(12-19)6-4-7-17(16)13-8-10-15(18-2)11-9-13;6*1-5(2,3)4/h4,6-11,19H,3,5,12H2,1-2H3;6*(H2,2,3,4)
InChIKeyJMGWTGZCWYERIM-UHFFFAOYSA-N
XLogP5.04
TPSA354.41 Ų
H-Bond Donors13
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.32
LogP ≤ 55.04
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2,3-bis(4-methoxyphenyl)benzene
CID 54211857
(2,3-dipropylphenyl)-methoxyphosphinic acid
CID 87674891
2-(3-ethyl-2-methylphenyl)-6-methoxynaphthalene
CID 57259225
1,2-difluoro-3-(4-methoxyphenyl)benzene
CID 59532996
(4-phenyl-2,3-dipropylphenyl) dihydrogen phosphate
CID 139623826
ethyl 3-[4-[[2-fluoro-6-(4-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 90018758
(6-methoxynaphthalen-1-yl)methanethiol
CID 45117105
1-[3-methoxy-2-(4-methoxyphenyl)phenyl]hexan-3-one
CID 68749359
2-[[2,6-bis(4-methoxyphenyl)phenyl]disulfanyl]-1,3-bis(4-methoxyphenyl)benzene
CID 87488450
1-(4-methoxyphenyl)-5-(4-methylphenyl)naphthalene
CID 142669243
4,5-bis(4-methoxyphenyl)-7-propyl-1,3-benzodioxole
CID 57106396
3-(4-methoxyphenyl)phthalaldehyde
CID 174870899

Frequently Asked Questions

What is the IUPAC name of fluorophosphonic acid;[3-(4-methoxyphenyl)-2-propylphenyl]methanethiol?
The IUPAC name of fluorophosphonic acid;[3-(4-methoxyphenyl)-2-propylphenyl]methanethiol (CID 173312765) is fluorophosphonic acid;[3-(4-methoxyphenyl)-2-propylphenyl]methanethiol.
What is the SMILES notation for fluorophosphonic acid;[3-(4-methoxyphenyl)-2-propylphenyl]methanethiol?
The canonical SMILES for fluorophosphonic acid;[3-(4-methoxyphenyl)-2-propylphenyl]methanethiol is CCCc1c(CS)cccc1-c1ccc(OC)cc1.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.
What is the InChIKey of fluorophosphonic acid;[3-(4-methoxyphenyl)-2-propylphenyl]methanethiol?
The InChIKey is JMGWTGZCWYERIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20OS.6FH2O3P/c1-3-5-16-14(12-19)6-4-7-17(16)13-8-10-15(18-2)11-9-13;6*1-5(2,3)4/h4,6-11,19H,3,5,12H2,1-2H3;6*(H2,2,3,4).
What are the key properties of fluorophosphonic acid;[3-(4-methoxyphenyl)-2-propylphenyl]methanethiol?
fluorophosphonic acid;[3-(4-methoxyphenyl)-2-propylphenyl]methanethiol has a molecular weight of 872.32 g/mol, XLogP of 5.04, 5 rotatable bonds, 13 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for fluorophosphonic acid;[3-(4-methoxyphenyl)-2-propylphenyl]methanethiol is sourced from PubChem (CID 173312765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).