CID 173007672

C17H18F3K3O7PS — CID 173007672

IUPAC—
SMILESO=P(O)(O)C(CCCc1cccc(Oc2ccccc2C(F)(F)F)c1)S(=O)(=O)O.[K].[K].[K]
InChIInChI=1S/C17H18F3O7PS.3K/c18-17(19,20)14-8-1-2-9-15(14)27-13-7-3-5-12(11-13)6-4-10-16(28(21,22)23)29(24,25)26;;;/h1-3,5,7-9,11,16H,4,6,10H2,(H2,21,22,23)(H,24,25,26);;;
InChIKeyKVKFAJSZUBCNNI-UHFFFAOYSA-N
MW571.65 g/mol
LogP3.07
Rot. Bonds8

About CID 173007672

CID 173007672 (PubChem CID 173007672) has the molecular formula C17H18F3K3O7PS and a molecular weight of 571.65 g/mol.

Molecular Properties

Compound NameCID 173007672
PubChem CID173007672
Molecular FormulaC17H18F3K3O7PS
Molecular Weight571.65 g/mol
Exact Mass570.94
IUPAC Name—
SMILESO=P(O)(O)C(CCCc1cccc(Oc2ccccc2C(F)(F)F)c1)S(=O)(=O)O.[K].[K].[K]
InChIInChI=1S/C17H18F3O7PS.3K/c18-17(19,20)14-8-1-2-9-15(14)27-13-7-3-5-12(11-13)6-4-10-16(28(21,22)23)29(24,25)26;;;/h1-3,5,7-9,11,16H,4,6,10H2,(H2,21,22,23)(H,24,25,26);;;
InChIKeyKVKFAJSZUBCNNI-UHFFFAOYSA-N
XLogP3.07
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.65
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
CID 24748047
potassium 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate
CID 24783691
tripotassium;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride
CID 173007735
1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonic acid
CID 10744873
tripotassium;4-[3-(1-benzofuran-5-yloxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride
CID 173007845
4-[3-(2-butylphenoxy)phenyl]-1-diethoxyphosphorylbutane-1-sulfonic acid
CID 10553381
4-(3-cyclohex-2-en-1-yloxyphenyl)-1-phosphonobutane-1-sulfonic acid
CID 19705869
tripotassium;1-phosphonato-4-[3-[4-(trifluoromethyl)phenoxy]phenyl]butane-1-sulfonate
CID 25223966
CID 173007815
CID 173007815
3-[2-(trifluoromethyl)phenoxy]benzamide
CID 133055658
4-[3-(4-hydroxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate
CID 91934190
cyclohexyl 1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonate
CID 10770111

Frequently Asked Questions

What is the IUPAC name of CID 173007672?
The IUPAC name of CID 173007672 (CID 173007672) is not available.
What is the SMILES notation for CID 173007672?
The canonical SMILES for CID 173007672 is O=P(O)(O)C(CCCc1cccc(Oc2ccccc2C(F)(F)F)c1)S(=O)(=O)O.[K].[K].[K].
What is the InChIKey of CID 173007672?
The InChIKey is KVKFAJSZUBCNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3O7PS.3K/c18-17(19,20)14-8-1-2-9-15(14)27-13-7-3-5-12(11-13)6-4-10-16(28(21,22)23)29(24,25)26;;;/h1-3,5,7-9,11,16H,4,6,10H2,(H2,21,22,23)(H,24,25,26);;;.
What are the key properties of CID 173007672?
CID 173007672 has a molecular weight of 571.65 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173007672 is sourced from PubChem (CID 173007672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).