2-[2-(hydroxymethyl)morpholin-4-yl]-4-methylbenzenesulfonic acid;hydrochloride

C12H18ClNO5S — CID 176654442

IUPAC2-[2-(hydroxymethyl)morpholin-4-yl]-4-methylbenzenesulfonic acid;hydrochloride
SMILESCc1ccc(S(=O)(=O)O)c(N2CCOC(CO)C2)c1.Cl
InChIInChI=1S/C12H17NO5S.ClH/c1-9-2-3-12(19(15,16)17)11(6-9)13-4-5-18-10(7-13)8-14;/h2-3,6,10,14H,4-5,7-8H2,1H3,(H,15,16,17);1H
InChIKeyXVXMOIBRMALCQW-UHFFFAOYSA-N
MW323.80 g/mol
LogP0.86
Rot. Bonds3

About 2-[2-(hydroxymethyl)morpholin-4-yl]-4-methylbenzenesulfonic acid;hydrochloride

2-[2-(hydroxymethyl)morpholin-4-yl]-4-methylbenzenesulfonic acid;hydrochloride (PubChem CID 176654442) has the molecular formula C12H18ClNO5S and a molecular weight of 323.80 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)morpholin-4-yl]-4-methylbenzenesulfonic acid;hydrochloride.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)morpholin-4-yl]-4-methylbenzenesulfonic acid;hydrochloride
PubChem CID176654442
Molecular FormulaC12H18ClNO5S
Molecular Weight323.80 g/mol
Exact Mass323.06
IUPAC Name2-[2-(hydroxymethyl)morpholin-4-yl]-4-methylbenzenesulfonic acid;hydrochloride
SMILESCc1ccc(S(=O)(=O)O)c(N2CCOC(CO)C2)c1.Cl
InChIInChI=1S/C12H17NO5S.ClH/c1-9-2-3-12(19(15,16)17)11(6-9)13-4-5-18-10(7-13)8-14;/h2-3,6,10,14H,4-5,7-8H2,1H3,(H,15,16,17);1H
InChIKeyXVXMOIBRMALCQW-UHFFFAOYSA-N
XLogP0.86
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(aminomethyl)-5-methylphenyl]morpholin-2-yl]methanol
CID 81206370
2-[2-(hydroxymethyl)morpholin-4-yl]-4-methylbenzenecarboximidamide
CID 81202892
[4-(4-amino-2-methylphenyl)morpholin-2-yl]methanol
CID 81205635
4-methyl-2-piperazin-1-ylbenzenesulfonic acid
CID 86209737
3-fluoro-4-[2-(hydroxymethyl)morpholin-4-yl]benzenesulfonamide
CID 81219360
[4-[4-[(tert-butylamino)methyl]-2-methylphenyl]morpholin-2-yl]methanol
CID 81194556
1-[3-chloro-4-[2-(hydroxymethyl)morpholin-4-yl]phenyl]ethanone
CID 81204973
2-[2-(hydroxymethyl)morpholin-4-yl]-5-sulfamoylbenzoic acid
CID 81195386
1-[5-fluoro-2-[(2R)-2-(hydroxymethyl)morpholin-4-yl]phenyl]ethanone
CID 175171832
[4-(4-amino-3-methylphenyl)morpholin-2-yl]methanol
CID 81206062
4-[2-(hydroxymethyl)morpholin-4-yl]benzenesulfonamide
CID 81219831
4-methylbenzenesulfonic acid;[(2R)-oxiran-2-yl]methanol
CID 122197608

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)morpholin-4-yl]-4-methylbenzenesulfonic acid;hydrochloride?
The IUPAC name of 2-[2-(hydroxymethyl)morpholin-4-yl]-4-methylbenzenesulfonic acid;hydrochloride (CID 176654442) is 2-[2-(hydroxymethyl)morpholin-4-yl]-4-methylbenzenesulfonic acid;hydrochloride.
What is the SMILES notation for 2-[2-(hydroxymethyl)morpholin-4-yl]-4-methylbenzenesulfonic acid;hydrochloride?
The canonical SMILES for 2-[2-(hydroxymethyl)morpholin-4-yl]-4-methylbenzenesulfonic acid;hydrochloride is Cc1ccc(S(=O)(=O)O)c(N2CCOC(CO)C2)c1.Cl.
What is the InChIKey of 2-[2-(hydroxymethyl)morpholin-4-yl]-4-methylbenzenesulfonic acid;hydrochloride?
The InChIKey is XVXMOIBRMALCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S.ClH/c1-9-2-3-12(19(15,16)17)11(6-9)13-4-5-18-10(7-13)8-14;/h2-3,6,10,14H,4-5,7-8H2,1H3,(H,15,16,17);1H.
What are the key properties of 2-[2-(hydroxymethyl)morpholin-4-yl]-4-methylbenzenesulfonic acid;hydrochloride?
2-[2-(hydroxymethyl)morpholin-4-yl]-4-methylbenzenesulfonic acid;hydrochloride has a molecular weight of 323.80 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)morpholin-4-yl]-4-methylbenzenesulfonic acid;hydrochloride is sourced from PubChem (CID 176654442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).