4-(1-hydroxyethoxy)benzenesulfonic acid;triphenylphosphane

C26H25O5PS — CID 173357078

IUPAC4-(1-hydroxyethoxy)benzenesulfonic acid;triphenylphosphane
SMILESCC(O)Oc1ccc(S(=O)(=O)O)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C8H10O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(9)13-7-2-4-8(5-3-7)14(10,11)12/h1-15H;2-6,9H,1H3,(H,10,11,12)
InChIKeyYDDKIZRPYGUNMT-UHFFFAOYSA-N
MW480.52 g/mol
LogP4.10
Rot. Bonds6

About 4-(1-hydroxyethoxy)benzenesulfonic acid;triphenylphosphane

4-(1-hydroxyethoxy)benzenesulfonic acid;triphenylphosphane (PubChem CID 173357078) has the molecular formula C26H25O5PS and a molecular weight of 480.52 g/mol. Its IUPAC name is 4-(1-hydroxyethoxy)benzenesulfonic acid;triphenylphosphane.

Molecular Properties

Compound Name4-(1-hydroxyethoxy)benzenesulfonic acid;triphenylphosphane
PubChem CID173357078
Molecular FormulaC26H25O5PS
Molecular Weight480.52 g/mol
Exact Mass480.12
IUPAC Name4-(1-hydroxyethoxy)benzenesulfonic acid;triphenylphosphane
SMILESCC(O)Oc1ccc(S(=O)(=O)O)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C8H10O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(9)13-7-2-4-8(5-3-7)14(10,11)12/h1-15H;2-6,9H,1H3,(H,10,11,12)
InChIKeyYDDKIZRPYGUNMT-UHFFFAOYSA-N
XLogP4.10
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[phenyl-(4-sulfophenyl)phosphanyl]benzenesulfonic acid
CID 4303689
magnesium;1-phenoxyethanol;sulfate
CID 159781449
4-diphenylphosphanylbenzenesulfonic acid;methylsulfinylmethane;hydrate
CID 118878602
1-phenoxyethanol
CID 66611531
1-phenoxyethanol;trihydrate
CID 175915128
azane;3-[phenyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid
CID 173085808
chloroform;1-phenoxyethanol
CID 160851082
3-diphenylphosphanyl-4-methylbenzenesulfonic acid
CID 57230393
benzenesulfonic acid;pentane-2,4-diol
CID 88719615
4-(2-methyl-3-phenylpropyl)benzenesulfonic acid
CID 56626694
anisole;1-phenoxyethanol
CID 143208941
benzenesulfonic acid
CID 87196622

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxyethoxy)benzenesulfonic acid;triphenylphosphane?
The IUPAC name of 4-(1-hydroxyethoxy)benzenesulfonic acid;triphenylphosphane (CID 173357078) is 4-(1-hydroxyethoxy)benzenesulfonic acid;triphenylphosphane.
What is the SMILES notation for 4-(1-hydroxyethoxy)benzenesulfonic acid;triphenylphosphane?
The canonical SMILES for 4-(1-hydroxyethoxy)benzenesulfonic acid;triphenylphosphane is CC(O)Oc1ccc(S(=O)(=O)O)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-(1-hydroxyethoxy)benzenesulfonic acid;triphenylphosphane?
The InChIKey is YDDKIZRPYGUNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C8H10O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(9)13-7-2-4-8(5-3-7)14(10,11)12/h1-15H;2-6,9H,1H3,(H,10,11,12).
What are the key properties of 4-(1-hydroxyethoxy)benzenesulfonic acid;triphenylphosphane?
4-(1-hydroxyethoxy)benzenesulfonic acid;triphenylphosphane has a molecular weight of 480.52 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxyethoxy)benzenesulfonic acid;triphenylphosphane is sourced from PubChem (CID 173357078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).