[3-hydroxy-3-(1-phosphanylpyrrolidin-3-yl)propyl] 4-methylbenzenesulfonate

C14H22NO4PS — CID 123579385

IUPAC[3-hydroxy-3-(1-phosphanylpyrrolidin-3-yl)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(O)C2CCN(P)C2)cc1
InChIInChI=1S/C14H22NO4PS/c1-11-2-4-13(5-3-11)21(17,18)19-9-7-14(16)12-6-8-15(20)10-12/h2-5,12,14,16H,6-10,20H2,1H3
InChIKeyIEDNTHMICQTPIP-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.56
Rot. Bonds6

About [3-hydroxy-3-(1-phosphanylpyrrolidin-3-yl)propyl] 4-methylbenzenesulfonate

[3-hydroxy-3-(1-phosphanylpyrrolidin-3-yl)propyl] 4-methylbenzenesulfonate (PubChem CID 123579385) has the molecular formula C14H22NO4PS and a molecular weight of 331.37 g/mol. Its IUPAC name is [3-hydroxy-3-(1-phosphanylpyrrolidin-3-yl)propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-hydroxy-3-(1-phosphanylpyrrolidin-3-yl)propyl] 4-methylbenzenesulfonate
PubChem CID123579385
Molecular FormulaC14H22NO4PS
Molecular Weight331.37 g/mol
Exact Mass331.10
IUPAC Name[3-hydroxy-3-(1-phosphanylpyrrolidin-3-yl)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(O)C2CCN(P)C2)cc1
InChIInChI=1S/C14H22NO4PS/c1-11-2-4-13(5-3-11)21(17,18)19-9-7-14(16)12-6-8-15(20)10-12/h2-5,12,14,16H,6-10,20H2,1H3
InChIKeyIEDNTHMICQTPIP-UHFFFAOYSA-N
XLogP1.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-hydroxy-3-(1-phosphanylpyrrolidin-3-yl)propyl] 4-methylbenzenesulfonate 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

tert-butyl 3-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate
CID 123934090
[tert-butyl(dimethyl)silyl] methyl carbonate;[(3S)-3-hydroxy-3-[(3S)-1-phosphanylpyrrolidin-3-yl]propyl] 4-methylbenzenesulfonate;[(3R)-3-hydroxy-3-[(3S)-1-phosphanylpyrrolidin-3-yl]propyl] 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;methyl (3S)-3-hydroxy-3-[(3S)-1-phosphanylpyrrolidin-3-yl]propanoate;methyl (3R)-3-hydroxy-3-[(3S)-1-phosphanylpyrrolidin-3-yl]propanoate;(3S)-1-phosphanylpyrrolidine-3-carbaldehyde;(1S)-1-[(3S)-1-phosphanylpyrrolidin-3-yl]propane-1,3-diol;(1R)-1-[(3S)-1-phosphanylpyrrolidin-3-yl]propane-1,3-diol;sulfane
CID 161295691
[(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate
CID 129395526
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
[(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate
CID 132553821
3-methylhexyl 4-methylbenzenesulfonate
CID 126653176
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
[(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate
CID 134888943
(3-cyclohexyl-3-phenylpropyl) 4-methylbenzenesulfonate
CID 22225867
[(3R)-5-chloro-3-methylpentyl] 4-methylbenzenesulfonate
CID 13192438
2-[(1S,2R)-2-ethylcyclopropyl]ethyl 4-methylbenzenesulfonate
CID 23655783

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-(1-phosphanylpyrrolidin-3-yl)propyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-hydroxy-3-(1-phosphanylpyrrolidin-3-yl)propyl] 4-methylbenzenesulfonate (CID 123579385) is [3-hydroxy-3-(1-phosphanylpyrrolidin-3-yl)propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-hydroxy-3-(1-phosphanylpyrrolidin-3-yl)propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-hydroxy-3-(1-phosphanylpyrrolidin-3-yl)propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC(O)C2CCN(P)C2)cc1.
What is the InChIKey of [3-hydroxy-3-(1-phosphanylpyrrolidin-3-yl)propyl] 4-methylbenzenesulfonate?
The InChIKey is IEDNTHMICQTPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22NO4PS/c1-11-2-4-13(5-3-11)21(17,18)19-9-7-14(16)12-6-8-15(20)10-12/h2-5,12,14,16H,6-10,20H2,1H3.
What are the key properties of [3-hydroxy-3-(1-phosphanylpyrrolidin-3-yl)propyl] 4-methylbenzenesulfonate?
[3-hydroxy-3-(1-phosphanylpyrrolidin-3-yl)propyl] 4-methylbenzenesulfonate has a molecular weight of 331.37 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-(1-phosphanylpyrrolidin-3-yl)propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 123579385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).