7-[ethoxy(propylsulfanyl)phosphoryl]oxy-2,2-dimethyl-3H-1-benzofuran

C15H23O4PS — CID 13420482

IUPAC7-[ethoxy(propylsulfanyl)phosphoryl]oxy-2,2-dimethyl-3H-1-benzofuran
SMILESCCCSP(=O)(OCC)Oc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C15H23O4PS/c1-5-10-21-20(16,17-6-2)19-13-9-7-8-12-11-15(3,4)18-14(12)13/h7-9H,5-6,10-11H2,1-4H3
InChIKeyNZGKBCVXHRLOOC-UHFFFAOYSA-N
MW330.39 g/mol
LogP5.07
Rot. Bonds7

About 7-[ethoxy(propylsulfanyl)phosphoryl]oxy-2,2-dimethyl-3H-1-benzofuran

7-[ethoxy(propylsulfanyl)phosphoryl]oxy-2,2-dimethyl-3H-1-benzofuran (PubChem CID 13420482) has the molecular formula C15H23O4PS and a molecular weight of 330.39 g/mol. Its IUPAC name is 7-[ethoxy(propylsulfanyl)phosphoryl]oxy-2,2-dimethyl-3H-1-benzofuran.

Molecular Properties

Compound Name7-[ethoxy(propylsulfanyl)phosphoryl]oxy-2,2-dimethyl-3H-1-benzofuran
PubChem CID13420482
Molecular FormulaC15H23O4PS
Molecular Weight330.39 g/mol
Exact Mass330.11
IUPAC Name7-[ethoxy(propylsulfanyl)phosphoryl]oxy-2,2-dimethyl-3H-1-benzofuran
SMILESCCCSP(=O)(OCC)Oc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C15H23O4PS/c1-5-10-21-20(16,17-6-2)19-13-9-7-8-12-11-15(3,4)18-14(12)13/h7-9H,5-6,10-11H2,1-4H3
InChIKeyNZGKBCVXHRLOOC-UHFFFAOYSA-N
XLogP5.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.39
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-7-propoxy-3H-1-benzofuran
CID 54001928
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[diphenoxyphosphoryl(methyl)amino]sulfanyl-N-methylcarbamate
CID 54543246
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-[methyl(propanoyl)amino]sulfanylcarbamate
CID 13160072
2,2-dimethyl-7-prop-2-enoxy-3H-1-benzofuran
CID 54215280
2,2-dimethyl-7-[[(2S)-oxiran-2-yl]methoxy]-3H-1-benzofuran
CID 30075050
7-(2,2-dimethoxyethoxy)-2,2-dimethyl-3H-1-benzofuran
CID 66222745
[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylcarbamic acid
CID 175221165
carbamic acid;(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methylcarbamate
CID 87434791
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]pentan-1-amine
CID 83044315
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N,N-bis(2-methylpropyl)acetamide
CID 8551074
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butanamide
CID 62901438
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N,N-di(propan-2-yl)acetamide
CID 8551057

Frequently Asked Questions

What is the IUPAC name of 7-[ethoxy(propylsulfanyl)phosphoryl]oxy-2,2-dimethyl-3H-1-benzofuran?
The IUPAC name of 7-[ethoxy(propylsulfanyl)phosphoryl]oxy-2,2-dimethyl-3H-1-benzofuran (CID 13420482) is 7-[ethoxy(propylsulfanyl)phosphoryl]oxy-2,2-dimethyl-3H-1-benzofuran.
What is the SMILES notation for 7-[ethoxy(propylsulfanyl)phosphoryl]oxy-2,2-dimethyl-3H-1-benzofuran?
The canonical SMILES for 7-[ethoxy(propylsulfanyl)phosphoryl]oxy-2,2-dimethyl-3H-1-benzofuran is CCCSP(=O)(OCC)Oc1cccc2c1OC(C)(C)C2.
What is the InChIKey of 7-[ethoxy(propylsulfanyl)phosphoryl]oxy-2,2-dimethyl-3H-1-benzofuran?
The InChIKey is NZGKBCVXHRLOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23O4PS/c1-5-10-21-20(16,17-6-2)19-13-9-7-8-12-11-15(3,4)18-14(12)13/h7-9H,5-6,10-11H2,1-4H3.
What are the key properties of 7-[ethoxy(propylsulfanyl)phosphoryl]oxy-2,2-dimethyl-3H-1-benzofuran?
7-[ethoxy(propylsulfanyl)phosphoryl]oxy-2,2-dimethyl-3H-1-benzofuran has a molecular weight of 330.39 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[ethoxy(propylsulfanyl)phosphoryl]oxy-2,2-dimethyl-3H-1-benzofuran is sourced from PubChem (CID 13420482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).