4-methylbenzenesulfonic acid;3-[(2R,5R)-5-methyloxolan-2-yl]propan-1-amine

C15H25NO4S — CID 87514386

IUPAC4-methylbenzenesulfonic acid;3-[(2R,5R)-5-methyloxolan-2-yl]propan-1-amine
SMILESC[C@@H]1CC[C@@H](CCCN)O1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H17NO.C7H8O3S/c1-7-4-5-8(10-7)3-2-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h7-8H,2-6,9H2,1H3;2-5H,1H3,(H,8,9,10)/t7-,8-;/m1./s1
InChIKeyFOJJCOHJPCZEIS-SCLLHFNJSA-N
MW315.43 g/mol
LogP2.53
Rot. Bonds4

About 4-methylbenzenesulfonic acid;3-[(2R,5R)-5-methyloxolan-2-yl]propan-1-amine

4-methylbenzenesulfonic acid;3-[(2R,5R)-5-methyloxolan-2-yl]propan-1-amine (PubChem CID 87514386) has the molecular formula C15H25NO4S and a molecular weight of 315.43 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;3-[(2R,5R)-5-methyloxolan-2-yl]propan-1-amine.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;3-[(2R,5R)-5-methyloxolan-2-yl]propan-1-amine
PubChem CID87514386
Molecular FormulaC15H25NO4S
Molecular Weight315.43 g/mol
Exact Mass315.15
IUPAC Name4-methylbenzenesulfonic acid;3-[(2R,5R)-5-methyloxolan-2-yl]propan-1-amine
SMILESC[C@@H]1CC[C@@H](CCCN)O1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H17NO.C7H8O3S/c1-7-4-5-8(10-7)3-2-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h7-8H,2-6,9H2,1H3;2-5H,1H3,(H,8,9,10)/t7-,8-;/m1./s1
InChIKeyFOJJCOHJPCZEIS-SCLLHFNJSA-N
XLogP2.53
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.43
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;3-[(2R,5R)-5-methyloxolan-2-yl]propan-1-amine?
The IUPAC name of 4-methylbenzenesulfonic acid;3-[(2R,5R)-5-methyloxolan-2-yl]propan-1-amine (CID 87514386) is 4-methylbenzenesulfonic acid;3-[(2R,5R)-5-methyloxolan-2-yl]propan-1-amine.
What is the SMILES notation for 4-methylbenzenesulfonic acid;3-[(2R,5R)-5-methyloxolan-2-yl]propan-1-amine?
The canonical SMILES for 4-methylbenzenesulfonic acid;3-[(2R,5R)-5-methyloxolan-2-yl]propan-1-amine is C[C@@H]1CC[C@@H](CCCN)O1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;3-[(2R,5R)-5-methyloxolan-2-yl]propan-1-amine?
The InChIKey is FOJJCOHJPCZEIS-SCLLHFNJSA-N. The full InChI is InChI=1S/C8H17NO.C7H8O3S/c1-7-4-5-8(10-7)3-2-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h7-8H,2-6,9H2,1H3;2-5H,1H3,(H,8,9,10)/t7-,8-;/m1./s1.
What are the key properties of 4-methylbenzenesulfonic acid;3-[(2R,5R)-5-methyloxolan-2-yl]propan-1-amine?
4-methylbenzenesulfonic acid;3-[(2R,5R)-5-methyloxolan-2-yl]propan-1-amine has a molecular weight of 315.43 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;3-[(2R,5R)-5-methyloxolan-2-yl]propan-1-amine is sourced from PubChem (CID 87514386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).