1-chlorobutyl dihydrogen phosphate

C4H10ClO4P — CID 57280949

IUPAC1-chlorobutyl dihydrogen phosphate
SMILESCCCC(Cl)OP(=O)(O)O
InChIInChI=1S/C4H10ClO4P/c1-2-3-4(5)9-10(6,7)8/h4H,2-3H2,1H3,(H2,6,7,8)
InChIKeyLGBRQVSGYVDSFV-UHFFFAOYSA-N
MW188.55 g/mol
LogP1.46
Rot. Bonds4

About 1-chlorobutyl dihydrogen phosphate

1-chlorobutyl dihydrogen phosphate (PubChem CID 57280949) has the molecular formula C4H10ClO4P and a molecular weight of 188.55 g/mol. Its IUPAC name is 1-chlorobutyl dihydrogen phosphate.

Molecular Properties

Compound Name1-chlorobutyl dihydrogen phosphate
PubChem CID57280949
Molecular FormulaC4H10ClO4P
Molecular Weight188.55 g/mol
Exact Mass188.00
IUPAC Name1-chlorobutyl dihydrogen phosphate
SMILESCCCC(Cl)OP(=O)(O)O
InChIInChI=1S/C4H10ClO4P/c1-2-3-4(5)9-10(6,7)8/h4H,2-3H2,1H3,(H2,6,7,8)
InChIKeyLGBRQVSGYVDSFV-UHFFFAOYSA-N
XLogP1.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.55
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-chlorobutyl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Phosphoric acid hydrogen bis(3-chloropropyl) ester
CID 21419783
Tris(4-chlorobutyl) phosphate
CID 176453
1-Chlorobutyl dichlorophosphate
CID 14591284
3-Chloropropyl diethyl phosphate
CID 13781305
1-Chloropentyl dihydrogen phosphate
CID 18428990
Bis(1-chloropropyl) hydrogen phosphate
CID 18915781
2,3,4-Trichlorobutyl dihydrogen phosphate
CID 19704570
1-Chloroethyl 2,3-dichloropropyl hydrogen phosphate
CID 19829555
4-Chlorobutyl dihydrogen phosphite
CID 20461364
(1-Chloro-2,2-dimethylpropyl) dihydrogen phosphate
CID 20528624
2,4-Dichlorobutyl dihydrogen phosphate
CID 21412978
Dimethyl 2,4,4,4-tetrachlorobutyl phosphate
CID 21453530

Frequently Asked Questions

What is the IUPAC name of 1-chlorobutyl dihydrogen phosphate?
The IUPAC name of 1-chlorobutyl dihydrogen phosphate (CID 57280949) is 1-chlorobutyl dihydrogen phosphate.
What is the SMILES notation for 1-chlorobutyl dihydrogen phosphate?
The canonical SMILES for 1-chlorobutyl dihydrogen phosphate is CCCC(Cl)OP(=O)(O)O.
What is the InChIKey of 1-chlorobutyl dihydrogen phosphate?
The InChIKey is LGBRQVSGYVDSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10ClO4P/c1-2-3-4(5)9-10(6,7)8/h4H,2-3H2,1H3,(H2,6,7,8).
What are the key properties of 1-chlorobutyl dihydrogen phosphate?
1-chlorobutyl dihydrogen phosphate has a molecular weight of 188.55 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorobutyl dihydrogen phosphate is sourced from PubChem (CID 57280949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).