2-[(3R)-3-ethylmorpholin-2-yl]-4-methylbenzenesulfonic acid

C13H19NO4S — CID 90929101

IUPAC2-[(3R)-3-ethylmorpholin-2-yl]-4-methylbenzenesulfonic acid
SMILESCC[C@H]1NCCOC1c1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C13H19NO4S/c1-3-11-13(18-7-6-14-11)10-8-9(2)4-5-12(10)19(15,16)17/h4-5,8,11,13-14H,3,6-7H2,1-2H3,(H,15,16,17)/t11-,13?/m1/s1
InChIKeyFCKUDKGRVRTWPS-JTDNENJMSA-N
MW285.36 g/mol
LogP1.68
Rot. Bonds3

About 2-[(3R)-3-ethylmorpholin-2-yl]-4-methylbenzenesulfonic acid

2-[(3R)-3-ethylmorpholin-2-yl]-4-methylbenzenesulfonic acid (PubChem CID 90929101) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 2-[(3R)-3-ethylmorpholin-2-yl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[(3R)-3-ethylmorpholin-2-yl]-4-methylbenzenesulfonic acid
PubChem CID90929101
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name2-[(3R)-3-ethylmorpholin-2-yl]-4-methylbenzenesulfonic acid
SMILESCC[C@H]1NCCOC1c1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C13H19NO4S/c1-3-11-13(18-7-6-14-11)10-8-9(2)4-5-12(10)19(15,16)17/h4-5,8,11,13-14H,3,6-7H2,1-2H3,(H,15,16,17)/t11-,13?/m1/s1
InChIKeyFCKUDKGRVRTWPS-JTDNENJMSA-N
XLogP1.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 51.68
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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Related Compounds

2-[(4S,5S)-2,2-dimethyl-5-(5-methyl-2-sulfophenyl)-1,3-dioxolan-4-yl]-4-methylbenzenesulfonic acid
CID 175731877
4-methyl-2-(2-methyloxan-3-yl)benzenesulfonic acid
CID 175409854
2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylbenzenesulfonic acid
CID 134537896
4-methyl-2-(6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)benzenesulfonic acid
CID 118387980
2-[ethyl(dimethyl)silyl]-4-methylbenzenesulfonic acid
CID 87329485
2-(2-methoxy-5-methylphenyl)-3-methylmorpholine
CID 82286583
2-[(3S)-3-hydroxy-4-(5-methyl-2-sulfophenyl)butyl]-4-methylbenzenesulfonic acid
CID 118646437
4-methyl-2-piperazin-1-ylbenzenesulfonic acid
CID 86209737
(2R,3R)-3-ethyl-2-methylmorpholine
CID 86724518
2-[2-(hydroxymethyl)morpholin-4-yl]-4-methylbenzenesulfonic acid;hydrochloride
CID 176654442
2-(fluoromethyl)-4-methylbenzenesulfonic acid
CID 87154688
4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 175863440

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-ethylmorpholin-2-yl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[(3R)-3-ethylmorpholin-2-yl]-4-methylbenzenesulfonic acid (CID 90929101) is 2-[(3R)-3-ethylmorpholin-2-yl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[(3R)-3-ethylmorpholin-2-yl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[(3R)-3-ethylmorpholin-2-yl]-4-methylbenzenesulfonic acid is CC[C@H]1NCCOC1c1cc(C)ccc1S(=O)(=O)O.
What is the InChIKey of 2-[(3R)-3-ethylmorpholin-2-yl]-4-methylbenzenesulfonic acid?
The InChIKey is FCKUDKGRVRTWPS-JTDNENJMSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-3-11-13(18-7-6-14-11)10-8-9(2)4-5-12(10)19(15,16)17/h4-5,8,11,13-14H,3,6-7H2,1-2H3,(H,15,16,17)/t11-,13?/m1/s1.
What are the key properties of 2-[(3R)-3-ethylmorpholin-2-yl]-4-methylbenzenesulfonic acid?
2-[(3R)-3-ethylmorpholin-2-yl]-4-methylbenzenesulfonic acid has a molecular weight of 285.36 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-ethylmorpholin-2-yl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 90929101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).