4-methylbenzenesulfonic acid;1-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)pentan-3-amine

C17H27NO5S — CID 88513003

IUPAC4-methylbenzenesulfonic acid;1-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)pentan-3-amine
SMILESCCC(N)C(CC1CO1)CC1CO1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H19NO2.C7H8O3S/c1-2-10(11)7(3-8-5-12-8)4-9-6-13-9;1-6-2-4-7(5-3-6)11(8,9)10/h7-10H,2-6,11H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyASYBEUFUCSJUMA-UHFFFAOYSA-N
MW357.47 g/mol
LogP2.16
Rot. Bonds7

About 4-methylbenzenesulfonic acid;1-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)pentan-3-amine

4-methylbenzenesulfonic acid;1-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)pentan-3-amine (PubChem CID 88513003) has the molecular formula C17H27NO5S and a molecular weight of 357.47 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;1-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)pentan-3-amine.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;1-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)pentan-3-amine
PubChem CID88513003
Molecular FormulaC17H27NO5S
Molecular Weight357.47 g/mol
Exact Mass357.16
IUPAC Name4-methylbenzenesulfonic acid;1-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)pentan-3-amine
SMILESCCC(N)C(CC1CO1)CC1CO1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H19NO2.C7H8O3S/c1-2-10(11)7(3-8-5-12-8)4-9-6-13-9;1-6-2-4-7(5-3-6)11(8,9)10/h7-10H,2-6,11H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyASYBEUFUCSJUMA-UHFFFAOYSA-N
XLogP2.16
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzenesulfonic acid;[(2R)-oxiran-2-yl]methanol
CID 122197608
4-methylbenzenesulfonic acid
CID 157221593
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
3-ethylpentan-3-amine;4-methylbenzenesulfonic acid
CID 173307158
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
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;1-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)pentan-3-amine?
The IUPAC name of 4-methylbenzenesulfonic acid;1-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)pentan-3-amine (CID 88513003) is 4-methylbenzenesulfonic acid;1-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)pentan-3-amine.
What is the SMILES notation for 4-methylbenzenesulfonic acid;1-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)pentan-3-amine?
The canonical SMILES for 4-methylbenzenesulfonic acid;1-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)pentan-3-amine is CCC(N)C(CC1CO1)CC1CO1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;1-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)pentan-3-amine?
The InChIKey is ASYBEUFUCSJUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2.C7H8O3S/c1-2-10(11)7(3-8-5-12-8)4-9-6-13-9;1-6-2-4-7(5-3-6)11(8,9)10/h7-10H,2-6,11H2,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;1-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)pentan-3-amine?
4-methylbenzenesulfonic acid;1-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)pentan-3-amine has a molecular weight of 357.47 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;1-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)pentan-3-amine is sourced from PubChem (CID 88513003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).