tert-butyl 7-[[hydroxy(methoxymethyl)phosphinothioyl]methyl]naphthalene-1-carboxylate

C18H23O4PS — CID 87973237

IUPACtert-butyl 7-[[hydroxy(methoxymethyl)phosphinothioyl]methyl]naphthalene-1-carboxylate
SMILESCOCP(O)(=S)Cc1ccc2cccc(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C18H23O4PS/c1-18(2,3)22-17(19)15-7-5-6-14-9-8-13(10-16(14)15)11-23(20,24)12-21-4/h5-10H,11-12H2,1-4H3,(H,20,24)
InChIKeyWNUOXDNBZDFHEI-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.29
Rot. Bonds5

About tert-butyl 7-[[hydroxy(methoxymethyl)phosphinothioyl]methyl]naphthalene-1-carboxylate

tert-butyl 7-[[hydroxy(methoxymethyl)phosphinothioyl]methyl]naphthalene-1-carboxylate (PubChem CID 87973237) has the molecular formula C18H23O4PS and a molecular weight of 366.42 g/mol. Its IUPAC name is tert-butyl 7-[[hydroxy(methoxymethyl)phosphinothioyl]methyl]naphthalene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[hydroxy(methoxymethyl)phosphinothioyl]methyl]naphthalene-1-carboxylate
PubChem CID87973237
Molecular FormulaC18H23O4PS
Molecular Weight366.42 g/mol
Exact Mass366.11
IUPAC Nametert-butyl 7-[[hydroxy(methoxymethyl)phosphinothioyl]methyl]naphthalene-1-carboxylate
SMILESCOCP(O)(=S)Cc1ccc2cccc(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C18H23O4PS/c1-18(2,3)22-17(19)15-7-5-6-14-9-8-13(10-16(14)15)11-23(20,24)12-21-4/h5-10H,11-12H2,1-4H3,(H,20,24)
InChIKeyWNUOXDNBZDFHEI-UHFFFAOYSA-N
XLogP4.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[8-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-2-yl]methylphosphonic acid
CID 10990879
tert-butyl cyclohepta[f]indene-5-carboxylate
CID 154457537
tert-butyl phenanthrene-4-carboxylate
CID 86199772
tert-butyl 5-acetylnaphthalene-1-carboxylate
CID 155204418
2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid
CID 54118881
tert-butyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
CID 90274823
3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate
CID 174913311
tert-butyl 5-(2,2-dimethylpropanoyloxy)naphthalene-1-carboxylate
CID 89353926
ditert-butyl 2-dimethoxyboranylbenzene-1,3-dicarboxylate
CID 101443525
tert-butyl 1H-indole-4-carboxylate
CID 11206721
tert-butyl 2-iodonaphthalene-1-carboxylate
CID 70878539
tert-butyl 4-ethyl-2-methylbenzoate
CID 123623163

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[hydroxy(methoxymethyl)phosphinothioyl]methyl]naphthalene-1-carboxylate?
The IUPAC name of tert-butyl 7-[[hydroxy(methoxymethyl)phosphinothioyl]methyl]naphthalene-1-carboxylate (CID 87973237) is tert-butyl 7-[[hydroxy(methoxymethyl)phosphinothioyl]methyl]naphthalene-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[[hydroxy(methoxymethyl)phosphinothioyl]methyl]naphthalene-1-carboxylate?
The canonical SMILES for tert-butyl 7-[[hydroxy(methoxymethyl)phosphinothioyl]methyl]naphthalene-1-carboxylate is COCP(O)(=S)Cc1ccc2cccc(C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of tert-butyl 7-[[hydroxy(methoxymethyl)phosphinothioyl]methyl]naphthalene-1-carboxylate?
The InChIKey is WNUOXDNBZDFHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23O4PS/c1-18(2,3)22-17(19)15-7-5-6-14-9-8-13(10-16(14)15)11-23(20,24)12-21-4/h5-10H,11-12H2,1-4H3,(H,20,24).
What are the key properties of tert-butyl 7-[[hydroxy(methoxymethyl)phosphinothioyl]methyl]naphthalene-1-carboxylate?
tert-butyl 7-[[hydroxy(methoxymethyl)phosphinothioyl]methyl]naphthalene-1-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[hydroxy(methoxymethyl)phosphinothioyl]methyl]naphthalene-1-carboxylate is sourced from PubChem (CID 87973237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).