4-methylbenzenesulfonic acid;(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol

C17H21NO7S2 — CID 88501926

IUPAC4-methylbenzenesulfonic acid;(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol
SMILESCS(=O)(=O)N1CC(CO)Oc2ccccc21.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H13NO4S.C7H8O3S/c1-16(13,14)11-6-8(7-12)15-10-5-3-2-4-9(10)11;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,8,12H,6-7H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyNGBQXSDWQQQACJ-UHFFFAOYSA-N
MW415.49 g/mol
LogP1.45
Rot. Bonds3

About 4-methylbenzenesulfonic acid;(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol

4-methylbenzenesulfonic acid;(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol (PubChem CID 88501926) has the molecular formula C17H21NO7S2 and a molecular weight of 415.49 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol
PubChem CID88501926
Molecular FormulaC17H21NO7S2
Molecular Weight415.49 g/mol
Exact Mass415.08
IUPAC Name4-methylbenzenesulfonic acid;(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol
SMILESCS(=O)(=O)N1CC(CO)Oc2ccccc21.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H13NO4S.C7H8O3S/c1-16(13,14)11-6-8(7-12)15-10-5-3-2-4-9(10)11;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,8,12H,6-7H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyNGBQXSDWQQQACJ-UHFFFAOYSA-N
XLogP1.45
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzenesulfonic acid;[(2R)-oxiran-2-yl]methanol
CID 122197608
5-(hydroxymethyl)-3-(4-phenylphenyl)-1,3-oxazolidin-2-one;4-methylbenzenesulfonic acid
CID 19788088
[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(4-methylbenzenesulfonic acid)
CID 86755706
(2R)-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine
CID 95051819
(2S)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99958240
ethyl 4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)piperazine-1-carboxylate
CID 43920615
(4-cyclohexylsulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol
CID 122645074
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-methylbenzenesulfonic acid)
CID 86591834
(2R)-N-[3-(4-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38010129
(2R)-N-[(1S)-1-(4-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94024842
4-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydro-1,4-benzoxazine
CID 86212473
(2R)-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490342

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol?
The IUPAC name of 4-methylbenzenesulfonic acid;(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol (CID 88501926) is 4-methylbenzenesulfonic acid;(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol.
What is the SMILES notation for 4-methylbenzenesulfonic acid;(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol?
The canonical SMILES for 4-methylbenzenesulfonic acid;(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol is CS(=O)(=O)N1CC(CO)Oc2ccccc21.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol?
The InChIKey is NGBQXSDWQQQACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S.C7H8O3S/c1-16(13,14)11-6-8(7-12)15-10-5-3-2-4-9(10)11;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,8,12H,6-7H2,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol?
4-methylbenzenesulfonic acid;(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol has a molecular weight of 415.49 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol is sourced from PubChem (CID 88501926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).