(2-carboxy-3-cyclohexyl-2-hydroxypropylidene)-oxido-(phenylsulfanylmethyl)phosphanium

C17H23O4PS — CID 140971609

IUPAC(2-carboxy-3-cyclohexyl-2-hydroxypropylidene)-oxido-(phenylsulfanylmethyl)phosphanium
SMILESO=C(O)C(O)(C=[P+]([O-])CSc1ccccc1)CC1CCCCC1
InChIInChI=1S/C17H23O4PS/c18-16(19)17(20,11-14-7-3-1-4-8-14)12-22(21)13-23-15-9-5-2-6-10-15/h2,5-6,9-10,12,14,20H,1,3-4,7-8,11,13H2,(H,18,19)
InChIKeyNOPUZFRUOLVVJZ-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.08
Rot. Bonds7

About (2-carboxy-3-cyclohexyl-2-hydroxypropylidene)-oxido-(phenylsulfanylmethyl)phosphanium

(2-carboxy-3-cyclohexyl-2-hydroxypropylidene)-oxido-(phenylsulfanylmethyl)phosphanium (PubChem CID 140971609) has the molecular formula C17H23O4PS and a molecular weight of 354.41 g/mol. Its IUPAC name is (2-carboxy-3-cyclohexyl-2-hydroxypropylidene)-oxido-(phenylsulfanylmethyl)phosphanium.

Molecular Properties

Compound Name(2-carboxy-3-cyclohexyl-2-hydroxypropylidene)-oxido-(phenylsulfanylmethyl)phosphanium
PubChem CID140971609
Molecular FormulaC17H23O4PS
Molecular Weight354.41 g/mol
Exact Mass354.11
IUPAC Name(2-carboxy-3-cyclohexyl-2-hydroxypropylidene)-oxido-(phenylsulfanylmethyl)phosphanium
SMILESO=C(O)C(O)(C=[P+]([O-])CSc1ccccc1)CC1CCCCC1
InChIInChI=1S/C17H23O4PS/c18-16(19)17(20,11-14-7-3-1-4-8-14)12-22(21)13-23-15-9-5-2-6-10-15/h2,5-6,9-10,12,14,20H,1,3-4,7-8,11,13H2,(H,18,19)
InChIKeyNOPUZFRUOLVVJZ-UHFFFAOYSA-N
XLogP3.08
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-carboxy-3-cyclohexyl-2-ethoxypropylidene)-(naphthalen-2-ylsulfanylmethyl)-oxidophosphanium
CID 140971645
2-benzyl-2-hydroxybut-3-enoic acid
CID 101385573
2-cyclohexyl-1,1-diphenylethanol
CID 177391647
phenyl (2R,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanoate
CID 101440660
1-(1-cyclohexyl-2-formyl-3-phenylsulfanylpropan-2-yl)-2-methylguanidine
CID 88856563
2-(aminomethyl)-2-benzyl-3-cyclopropylpropanoic acid
CID 106490095
2-phenylethylcyclooctane
CID 54073487
cyclopropylmethylsulfanylbenzene
CID 579222
(2-carboxy-2-hydroxy-5-phenylpentyl)-oxo-(phenylsulfanylmethyl)phosphanium
CID 18516561
4-cyclopentyl-1-(4-phenylsulfanylphenyl)butane-1,2-dione
CID 175975963
1-[2-[4-(2-cyclohexylethyl)cyclohexyl]ethyl]-4-(2-phenylethyl)benzene
CID 20724010
2-benzylsulfanyl-N-(cyclohexylmethyl)ethanamine
CID 60665212

Frequently Asked Questions

What is the IUPAC name of (2-carboxy-3-cyclohexyl-2-hydroxypropylidene)-oxido-(phenylsulfanylmethyl)phosphanium?
The IUPAC name of (2-carboxy-3-cyclohexyl-2-hydroxypropylidene)-oxido-(phenylsulfanylmethyl)phosphanium (CID 140971609) is (2-carboxy-3-cyclohexyl-2-hydroxypropylidene)-oxido-(phenylsulfanylmethyl)phosphanium.
What is the SMILES notation for (2-carboxy-3-cyclohexyl-2-hydroxypropylidene)-oxido-(phenylsulfanylmethyl)phosphanium?
The canonical SMILES for (2-carboxy-3-cyclohexyl-2-hydroxypropylidene)-oxido-(phenylsulfanylmethyl)phosphanium is O=C(O)C(O)(C=[P+]([O-])CSc1ccccc1)CC1CCCCC1.
What is the InChIKey of (2-carboxy-3-cyclohexyl-2-hydroxypropylidene)-oxido-(phenylsulfanylmethyl)phosphanium?
The InChIKey is NOPUZFRUOLVVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23O4PS/c18-16(19)17(20,11-14-7-3-1-4-8-14)12-22(21)13-23-15-9-5-2-6-10-15/h2,5-6,9-10,12,14,20H,1,3-4,7-8,11,13H2,(H,18,19).
What are the key properties of (2-carboxy-3-cyclohexyl-2-hydroxypropylidene)-oxido-(phenylsulfanylmethyl)phosphanium?
(2-carboxy-3-cyclohexyl-2-hydroxypropylidene)-oxido-(phenylsulfanylmethyl)phosphanium has a molecular weight of 354.41 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carboxy-3-cyclohexyl-2-hydroxypropylidene)-oxido-(phenylsulfanylmethyl)phosphanium is sourced from PubChem (CID 140971609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).