3-phosphorosobutylbenzene

C10H13OP — CID 165430186

IUPAC3-phosphorosobutylbenzene
SMILESCC(CCc1ccccc1)P=O
InChIInChI=1S/C10H13OP/c1-9(12-11)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyANCHXUAYSQSYOC-UHFFFAOYSA-N
MW180.19 g/mol
LogP3.30
Rot. Bonds4

About 3-phosphorosobutylbenzene

3-phosphorosobutylbenzene (PubChem CID 165430186) has the molecular formula C10H13OP and a molecular weight of 180.19 g/mol. Its IUPAC name is 3-phosphorosobutylbenzene.

Molecular Properties

Compound Name3-phosphorosobutylbenzene
PubChem CID165430186
Molecular FormulaC10H13OP
Molecular Weight180.19 g/mol
Exact Mass180.07
IUPAC Name3-phosphorosobutylbenzene
SMILESCC(CCc1ccccc1)P=O
InChIInChI=1S/C10H13OP/c1-9(12-11)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyANCHXUAYSQSYOC-UHFFFAOYSA-N
XLogP3.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-deuterio-4-phenylbutan-2-ol
CID 162415693
4-methylsulfonyl-1-phenylpentan-3-amine
CID 115794244
(2R)-4-phenylbutane-2-thiol
CID 28974861
(2S)-4-phenylbutan-2-amine
CID 6994564
ethene;3-methylbutylbenzene
CID 145421013
2-(2-phenylethyl)propanedioate
CID 21465102
2-(2-phenylethyl)propanediamide
CID 66660020
2-methyl-4-phenylbutanoic acid
CID 66896591
trimethyl(2-phenylethyl)phosphanium
CID 10777798
methyl 4-methyl-3-oxo-2-(2-phenylethyl)pentanoate
CID 18370896
CID 173414157
CID 173414157
(2S,3R)-2,3-dimethyl-5-phenylpentanal
CID 88857677

Frequently Asked Questions

What is the IUPAC name of 3-phosphorosobutylbenzene?
The IUPAC name of 3-phosphorosobutylbenzene (CID 165430186) is 3-phosphorosobutylbenzene.
What is the SMILES notation for 3-phosphorosobutylbenzene?
The canonical SMILES for 3-phosphorosobutylbenzene is CC(CCc1ccccc1)P=O.
What is the InChIKey of 3-phosphorosobutylbenzene?
The InChIKey is ANCHXUAYSQSYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13OP/c1-9(12-11)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3.
What are the key properties of 3-phosphorosobutylbenzene?
3-phosphorosobutylbenzene has a molecular weight of 180.19 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phosphorosobutylbenzene is sourced from PubChem (CID 165430186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).