dimethyl 5-[4-(tetrabutyl-λ5-phosphanyl)oxysulfonylphenoxy]benzene-1,3-dicarboxylate

C32H49O8PS — CID 87720495

IUPACdimethyl 5-[4-(tetrabutyl-λ5-phosphanyl)oxysulfonylphenoxy]benzene-1,3-dicarboxylate
SMILESCCCCP(CCCC)(CCCC)(CCCC)OS(=O)(=O)c1ccc(Oc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1
InChIInChI=1S/C32H49O8PS/c1-7-11-19-41(20-12-8-2,21-13-9-3,22-14-10-4)40-42(35,36)30-17-15-28(16-18-30)39-29-24-26(31(33)37-5)23-27(25-29)32(34)38-6/h15-18,23-25H,7-14,19-22H2,1-6H3
InChIKeyNRTBARYNROYJBG-UHFFFAOYSA-N
MW624.78 g/mol
LogP8.43
Rot. Bonds19

About dimethyl 5-[4-(tetrabutyl-λ5-phosphanyl)oxysulfonylphenoxy]benzene-1,3-dicarboxylate

dimethyl 5-[4-(tetrabutyl-λ5-phosphanyl)oxysulfonylphenoxy]benzene-1,3-dicarboxylate (PubChem CID 87720495) has the molecular formula C32H49O8PS and a molecular weight of 624.78 g/mol. Its IUPAC name is dimethyl 5-[4-(tetrabutyl-λ5-phosphanyl)oxysulfonylphenoxy]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[4-(tetrabutyl-λ5-phosphanyl)oxysulfonylphenoxy]benzene-1,3-dicarboxylate
PubChem CID87720495
Molecular FormulaC32H49O8PS
Molecular Weight624.78 g/mol
Exact Mass624.29
IUPAC Namedimethyl 5-[4-(tetrabutyl-λ5-phosphanyl)oxysulfonylphenoxy]benzene-1,3-dicarboxylate
SMILESCCCCP(CCCC)(CCCC)(CCCC)OS(=O)(=O)c1ccc(Oc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1
InChIInChI=1S/C32H49O8PS/c1-7-11-19-41(20-12-8-2,21-13-9-3,22-14-10-4)40-42(35,36)30-17-15-28(16-18-30)39-29-24-26(31(33)37-5)23-27(25-29)32(34)38-6/h15-18,23-25H,7-14,19-22H2,1-6H3
InChIKeyNRTBARYNROYJBG-UHFFFAOYSA-N
XLogP8.43
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.78
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 5-[4-(tetrabutyl-λ5-phosphanyl)oxysulfonylphenoxy]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate;tetrabutylphosphanium
CID 87720493
methyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate
CID 58133645
3,5-bis(methoxycarbonyl)benzenesulfonate;butylphosphanium
CID 22366904
methyl 3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoate
CID 59649315
2-[tributyl-(4-methylphenyl)sulfonyloxy-λ5-phosphanyl]ethyl prop-2-enoate
CID 139768695
methyl 4-(4-pentylphenoxy)benzoate
CID 142415116
methyl 3-hydroxy-5-(4-methylphenoxy)benzoate
CID 142720268
dimethyl 5-[methyl-(4-methylphenyl)sulfonyloxy-diphenyl-lambda5-phosphanyl]benzene-1,3-dicarboxylate
CID 14548452
sodium;methane;4-(3-methoxycarbonyl-5-propoxycarbonylphenyl)sulfonyloxybenzenesulfonate
CID 158872572
methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
3,5-bis(methoxycarbonyl)benzenesulfonate;tributyl(dodecyl)phosphanium
CID 160710633

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[4-(tetrabutyl-λ5-phosphanyl)oxysulfonylphenoxy]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[4-(tetrabutyl-λ5-phosphanyl)oxysulfonylphenoxy]benzene-1,3-dicarboxylate (CID 87720495) is dimethyl 5-[4-(tetrabutyl-λ5-phosphanyl)oxysulfonylphenoxy]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[4-(tetrabutyl-λ5-phosphanyl)oxysulfonylphenoxy]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[4-(tetrabutyl-λ5-phosphanyl)oxysulfonylphenoxy]benzene-1,3-dicarboxylate is CCCCP(CCCC)(CCCC)(CCCC)OS(=O)(=O)c1ccc(Oc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1.
What is the InChIKey of dimethyl 5-[4-(tetrabutyl-λ5-phosphanyl)oxysulfonylphenoxy]benzene-1,3-dicarboxylate?
The InChIKey is NRTBARYNROYJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49O8PS/c1-7-11-19-41(20-12-8-2,21-13-9-3,22-14-10-4)40-42(35,36)30-17-15-28(16-18-30)39-29-24-26(31(33)37-5)23-27(25-29)32(34)38-6/h15-18,23-25H,7-14,19-22H2,1-6H3.
What are the key properties of dimethyl 5-[4-(tetrabutyl-λ5-phosphanyl)oxysulfonylphenoxy]benzene-1,3-dicarboxylate?
dimethyl 5-[4-(tetrabutyl-λ5-phosphanyl)oxysulfonylphenoxy]benzene-1,3-dicarboxylate has a molecular weight of 624.78 g/mol, XLogP of 8.43, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[4-(tetrabutyl-λ5-phosphanyl)oxysulfonylphenoxy]benzene-1,3-dicarboxylate is sourced from PubChem (CID 87720495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).