2,3-dihydroxypropyl dihydrogen phosphate;4-methylbenzenesulfonic acid

C10H17O9PS — CID 87963488

IUPAC2,3-dihydroxypropyl dihydrogen phosphate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=P(O)(O)OCC(O)CO
InChIInChI=1S/C7H8O3S.C3H9O6P/c1-6-2-4-7(5-3-6)11(8,9)10;4-1-3(5)2-9-10(6,7)8/h2-5H,1H3,(H,8,9,10);3-5H,1-2H2,(H2,6,7,8)
InChIKeyUSAVCLDSVJDPDE-UHFFFAOYSA-N
MW344.28 g/mol
LogP-0.31
Rot. Bonds5

About 2,3-dihydroxypropyl dihydrogen phosphate;4-methylbenzenesulfonic acid

2,3-dihydroxypropyl dihydrogen phosphate;4-methylbenzenesulfonic acid (PubChem CID 87963488) has the molecular formula C10H17O9PS and a molecular weight of 344.28 g/mol. Its IUPAC name is 2,3-dihydroxypropyl dihydrogen phosphate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2,3-dihydroxypropyl dihydrogen phosphate;4-methylbenzenesulfonic acid
PubChem CID87963488
Molecular FormulaC10H17O9PS
Molecular Weight344.28 g/mol
Exact Mass344.03
IUPAC Name2,3-dihydroxypropyl dihydrogen phosphate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=P(O)(O)OCC(O)CO
InChIInChI=1S/C7H8O3S.C3H9O6P/c1-6-2-4-7(5-3-6)11(8,9)10;4-1-3(5)2-9-10(6,7)8/h2-5H,1H3,(H,8,9,10);3-5H,1-2H2,(H2,6,7,8)
InChIKeyUSAVCLDSVJDPDE-UHFFFAOYSA-N
XLogP-0.31
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 5-0.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

butane-1,2,4-triol;tris(4-methylbenzenesulfonic acid)
CID 173057656
trimagnesium;2,3-dihydroxypropyl dihydrogen phosphate;hydride
CID 174390583
4-methylbenzenesulfonic acid
CID 157221593
2-methoxyethanol;4-methylbenzenesulfonic acid
CID 86185124
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
CID 6371597
CID 6371597
hexane-2,5-diol;bis(4-methylbenzenesulfonic acid)
CID 88693711
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
benzene;4-methylbenzenesulfonic acid
CID 22637252

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl dihydrogen phosphate;4-methylbenzenesulfonic acid?
The IUPAC name of 2,3-dihydroxypropyl dihydrogen phosphate;4-methylbenzenesulfonic acid (CID 87963488) is 2,3-dihydroxypropyl dihydrogen phosphate;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2,3-dihydroxypropyl dihydrogen phosphate;4-methylbenzenesulfonic acid?
The canonical SMILES for 2,3-dihydroxypropyl dihydrogen phosphate;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.O=P(O)(O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl dihydrogen phosphate;4-methylbenzenesulfonic acid?
The InChIKey is USAVCLDSVJDPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C3H9O6P/c1-6-2-4-7(5-3-6)11(8,9)10;4-1-3(5)2-9-10(6,7)8/h2-5H,1H3,(H,8,9,10);3-5H,1-2H2,(H2,6,7,8).
What are the key properties of 2,3-dihydroxypropyl dihydrogen phosphate;4-methylbenzenesulfonic acid?
2,3-dihydroxypropyl dihydrogen phosphate;4-methylbenzenesulfonic acid has a molecular weight of 344.28 g/mol, XLogP of -0.31, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl dihydrogen phosphate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87963488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).