benzenesulfonic acid;[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone

C25H31NO6S2 — CID 14751228

IUPACbenzenesulfonic acid;[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone
SMILESCN(CCO)Cc1cc(C(=O)c2cccs2)cc(C(C)(C)C)c1O.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C19H25NO3S.C6H6O3S/c1-19(2,3)15-11-13(18(23)16-6-5-9-24-16)10-14(17(15)22)12-20(4)7-8-21;7-10(8,9)6-4-2-1-3-5-6/h5-6,9-11,21-22H,7-8,12H2,1-4H3;1-5H,(H,7,8,9)
InChIKeyLXSHCYWBYPTBDW-UHFFFAOYSA-N
MW505.66 g/mol
LogP4.34
Rot. Bonds7

About benzenesulfonic acid;[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone

benzenesulfonic acid;[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone (PubChem CID 14751228) has the molecular formula C25H31NO6S2 and a molecular weight of 505.66 g/mol. Its IUPAC name is benzenesulfonic acid;[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Namebenzenesulfonic acid;[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone
PubChem CID14751228
Molecular FormulaC25H31NO6S2
Molecular Weight505.66 g/mol
Exact Mass505.16
IUPAC Namebenzenesulfonic acid;[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone
SMILESCN(CCO)Cc1cc(C(=O)c2cccs2)cc(C(C)(C)C)c1O.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C19H25NO3S.C6H6O3S/c1-19(2,3)15-11-13(18(23)16-6-5-9-24-16)10-14(17(15)22)12-20(4)7-8-21;7-10(8,9)6-4-2-1-3-5-6/h5-6,9-11,21-22H,7-8,12H2,1-4H3;1-5H,(H,7,8,9)
InChIKeyLXSHCYWBYPTBDW-UHFFFAOYSA-N
XLogP4.34
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone
CID 14751310
[3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride
CID 14751263
[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-(2-fluorophenyl)methanone
CID 14751319
[3-tert-butyl-5-[[cyclohexyl(prop-2-enyl)amino]methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride
CID 14751245
(3-tert-butyl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-propan-2-ylpropan-2-amine;hydrochloride
CID 88609592
[[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenoxy]-thiophen-2-yloxyphosphoryl] formate
CID 88609501
benzenesulfonic acid;benzoic acid;ethane-1,2-diol
CID 90415206
N'-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-phenoxyphenyl]thiophene-2-carboximidamide
CID 10156689
3-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzenesulfonic acid
CID 154377782
(E)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-5,5-dimethyl-1-thiophen-2-ylhex-2-en-1-one
CID 101218305
2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]phenol
CID 102048603
(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-thiophen-2-ylmethanone
CID 10757665

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone?
The IUPAC name of benzenesulfonic acid;[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone (CID 14751228) is benzenesulfonic acid;[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone.
What is the SMILES notation for benzenesulfonic acid;[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone?
The canonical SMILES for benzenesulfonic acid;[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone is CN(CCO)Cc1cc(C(=O)c2cccs2)cc(C(C)(C)C)c1O.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone?
The InChIKey is LXSHCYWBYPTBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3S.C6H6O3S/c1-19(2,3)15-11-13(18(23)16-6-5-9-24-16)10-14(17(15)22)12-20(4)7-8-21;7-10(8,9)6-4-2-1-3-5-6/h5-6,9-11,21-22H,7-8,12H2,1-4H3;1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone?
benzenesulfonic acid;[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone has a molecular weight of 505.66 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone is sourced from PubChem (CID 14751228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).