2-(1-phenylsulfanylethyl)-4,6-di(propan-2-yl)benzenesulfonic acid

C20H26O3S2 — CID 22895692

IUPAC2-(1-phenylsulfanylethyl)-4,6-di(propan-2-yl)benzenesulfonic acid
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)Sc2ccccc2)c1
InChIInChI=1S/C20H26O3S2/c1-13(2)16-11-18(14(3)4)20(25(21,22)23)19(12-16)15(5)24-17-9-7-6-8-10-17/h6-15H,1-5H3,(H,21,22,23)
InChIKeyUDRRNAVNMVUQHQ-UHFFFAOYSA-N
MW378.56 g/mol
LogP6.03
Rot. Bonds6

About 2-(1-phenylsulfanylethyl)-4,6-di(propan-2-yl)benzenesulfonic acid

2-(1-phenylsulfanylethyl)-4,6-di(propan-2-yl)benzenesulfonic acid (PubChem CID 22895692) has the molecular formula C20H26O3S2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 2-(1-phenylsulfanylethyl)-4,6-di(propan-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(1-phenylsulfanylethyl)-4,6-di(propan-2-yl)benzenesulfonic acid
PubChem CID22895692
Molecular FormulaC20H26O3S2
Molecular Weight378.56 g/mol
Exact Mass378.13
IUPAC Name2-(1-phenylsulfanylethyl)-4,6-di(propan-2-yl)benzenesulfonic acid
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)Sc2ccccc2)c1
InChIInChI=1S/C20H26O3S2/c1-13(2)16-11-18(14(3)4)20(25(21,22)23)19(12-16)15(5)24-17-9-7-6-8-10-17/h6-15H,1-5H3,(H,21,22,23)
InChIKeyUDRRNAVNMVUQHQ-UHFFFAOYSA-N
XLogP6.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-di(propan-2-yl)benzenesulfonic acid
CID 18935127
4-hydroxy-2,6-di(propan-2-yl)benzenesulfonic acid
CID 88917427
2-[(E)-2-phenylethenyl]sulfonyl-1,3,5-tri(propan-2-yl)benzene
CID 5382407
lithium 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 155386874
N-[(1S)-2-amino-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 90254730
3,12,21-tris[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-3,12,21-triazatetracyclo[21.4.0.05,10.014,19]heptacosa-1(27),5,7,9,14,16,18,23,25-nonaene
CID 11007699
cumene;sulfurochloridic acid
CID 23037521
3-propan-2-ylbenzene-1,2-disulfonic acid
CID 21149752
oxido-oxo-sulfanylidene-[2,4,6-tri(propan-2-yl)phenyl]-λ6-sulfane
CID 59594085
1-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]ethanone
CID 13297027
2-propan-2-ylbenzenesulfonic acid;toluene
CID 159050297
N-[(4-fluorophenyl)-phenylmethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 134927249

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylsulfanylethyl)-4,6-di(propan-2-yl)benzenesulfonic acid?
The IUPAC name of 2-(1-phenylsulfanylethyl)-4,6-di(propan-2-yl)benzenesulfonic acid (CID 22895692) is 2-(1-phenylsulfanylethyl)-4,6-di(propan-2-yl)benzenesulfonic acid.
What is the SMILES notation for 2-(1-phenylsulfanylethyl)-4,6-di(propan-2-yl)benzenesulfonic acid?
The canonical SMILES for 2-(1-phenylsulfanylethyl)-4,6-di(propan-2-yl)benzenesulfonic acid is CC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)Sc2ccccc2)c1.
What is the InChIKey of 2-(1-phenylsulfanylethyl)-4,6-di(propan-2-yl)benzenesulfonic acid?
The InChIKey is UDRRNAVNMVUQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3S2/c1-13(2)16-11-18(14(3)4)20(25(21,22)23)19(12-16)15(5)24-17-9-7-6-8-10-17/h6-15H,1-5H3,(H,21,22,23).
What are the key properties of 2-(1-phenylsulfanylethyl)-4,6-di(propan-2-yl)benzenesulfonic acid?
2-(1-phenylsulfanylethyl)-4,6-di(propan-2-yl)benzenesulfonic acid has a molecular weight of 378.56 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylsulfanylethyl)-4,6-di(propan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 22895692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).