4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid

C16H18O6S2 — CID 175863440

IUPAC4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid
SMILES[2H]C([2H])(c1cc(C)ccc1S(=O)(=O)O)C([2H])([2H])c1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C16H18O6S2/c1-11-3-7-15(23(17,18)19)13(9-11)5-6-14-10-12(2)4-8-16(14)24(20,21)22/h3-4,7-10H,5-6H2,1-2H3,(H,17,18,19)(H,20,21,22)/i5D2,6D2
InChIKeyNOSFOHBDBNIIJQ-NZLXMSDQSA-N
MW374.47 g/mol
LogP2.58
Rot. Bonds5

About 4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid

4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid (PubChem CID 175863440) has the molecular formula C16H18O6S2 and a molecular weight of 374.47 g/mol. Its IUPAC name is 4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid
PubChem CID175863440
Molecular FormulaC16H18O6S2
Molecular Weight374.47 g/mol
Exact Mass374.08
IUPAC Name4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid
SMILES[2H]C([2H])(c1cc(C)ccc1S(=O)(=O)O)C([2H])([2H])c1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C16H18O6S2/c1-11-3-7-15(23(17,18)19)13(9-11)5-6-14-10-12(2)4-8-16(14)24(20,21)22/h3-4,7-10H,5-6H2,1-2H3,(H,17,18,19)(H,20,21,22)/i5D2,6D2
InChIKeyNOSFOHBDBNIIJQ-NZLXMSDQSA-N
XLogP2.58
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.58
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-(fluoromethyl)-4-methylbenzenesulfonic acid
CID 87154688
4-methyl-2-(2-oxopropyl)benzenesulfonic acid
CID 19030411
4-methyl-2-prop-2-ynylbenzenesulfonic acid
CID 87262958
4-methyl-2-(2-phenylethyl)benzenesulfonic acid
CID 19769457
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
2-(2-formamidoethyl)-4-methylbenzenesulfonic acid
CID 88823138
4-methyl-2-(5-methylheptyl)benzenesulfonic acid
CID 20534379
2-(hydroxymethyl)-4-methylbenzenesulfonic acid;pyridine
CID 173060595
4-methyl-2-[3-[3-[3-(5-methyl-2-sulfophenyl)propyl]phenyl]propyl]benzenesulfonic acid
CID 129185635
2-[(3S)-3-hydroxy-4-(5-methyl-2-sulfophenyl)butyl]-4-methylbenzenesulfonic acid
CID 118646437
2-(3-cyano-3-methylbutyl)-4-methylbenzenesulfonic acid
CID 172786779
4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid
CID 141126417

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid?
The IUPAC name of 4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid (CID 175863440) is 4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid.
What is the SMILES notation for 4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid?
The canonical SMILES for 4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid is [2H]C([2H])(c1cc(C)ccc1S(=O)(=O)O)C([2H])([2H])c1cc(C)ccc1S(=O)(=O)O.
What is the InChIKey of 4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid?
The InChIKey is NOSFOHBDBNIIJQ-NZLXMSDQSA-N. The full InChI is InChI=1S/C16H18O6S2/c1-11-3-7-15(23(17,18)19)13(9-11)5-6-14-10-12(2)4-8-16(14)24(20,21)22/h3-4,7-10H,5-6H2,1-2H3,(H,17,18,19)(H,20,21,22)/i5D2,6D2.
What are the key properties of 4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid?
4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid has a molecular weight of 374.47 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid is sourced from PubChem (CID 175863440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).