2-(2-hydroxypropan-2-ylamino)propan-2-ol;4-methylbenzenesulfonic acid

C13H23NO5S — CID 174628653

IUPAC2-(2-hydroxypropan-2-ylamino)propan-2-ol;4-methylbenzenesulfonic acid
SMILESCC(C)(O)NC(C)(C)O.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C6H15NO2/c1-6-2-4-7(5-3-6)11(8,9)10;1-5(2,8)7-6(3,4)9/h2-5H,1H3,(H,8,9,10);7-9H,1-4H3
InChIKeyXCVHOZGGYQCAPV-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.27
Rot. Bonds3

About 2-(2-hydroxypropan-2-ylamino)propan-2-ol;4-methylbenzenesulfonic acid

2-(2-hydroxypropan-2-ylamino)propan-2-ol;4-methylbenzenesulfonic acid (PubChem CID 174628653) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-(2-hydroxypropan-2-ylamino)propan-2-ol;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(2-hydroxypropan-2-ylamino)propan-2-ol;4-methylbenzenesulfonic acid
PubChem CID174628653
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Name2-(2-hydroxypropan-2-ylamino)propan-2-ol;4-methylbenzenesulfonic acid
SMILESCC(C)(O)NC(C)(C)O.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C6H15NO2/c1-6-2-4-7(5-3-6)11(8,9)10;1-5(2,8)7-6(3,4)9/h2-5H,1H3,(H,8,9,10);7-9H,1-4H3
InChIKeyXCVHOZGGYQCAPV-UHFFFAOYSA-N
XLogP1.27
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
4-methylbenzenesulfonic acid;tritert-butylphosphane
CID 173086040
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
benzene;4-methylbenzenesulfonic acid
CID 22637252
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypropan-2-ylamino)propan-2-ol;4-methylbenzenesulfonic acid?
The IUPAC name of 2-(2-hydroxypropan-2-ylamino)propan-2-ol;4-methylbenzenesulfonic acid (CID 174628653) is 2-(2-hydroxypropan-2-ylamino)propan-2-ol;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-(2-hydroxypropan-2-ylamino)propan-2-ol;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-(2-hydroxypropan-2-ylamino)propan-2-ol;4-methylbenzenesulfonic acid is CC(C)(O)NC(C)(C)O.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 2-(2-hydroxypropan-2-ylamino)propan-2-ol;4-methylbenzenesulfonic acid?
The InChIKey is XCVHOZGGYQCAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C6H15NO2/c1-6-2-4-7(5-3-6)11(8,9)10;1-5(2,8)7-6(3,4)9/h2-5H,1H3,(H,8,9,10);7-9H,1-4H3.
What are the key properties of 2-(2-hydroxypropan-2-ylamino)propan-2-ol;4-methylbenzenesulfonic acid?
2-(2-hydroxypropan-2-ylamino)propan-2-ol;4-methylbenzenesulfonic acid has a molecular weight of 305.40 g/mol, XLogP of 1.27, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypropan-2-ylamino)propan-2-ol;4-methylbenzenesulfonic acid is sourced from PubChem (CID 174628653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).