4-amino-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid

C16H19NO3S2 — CID 124926997

IUPAC4-amino-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid
SMILESCC(C)(C)c1ccc(Sc2cc(S(=O)(=O)O)ccc2N)cc1
InChIInChI=1S/C16H19NO3S2/c1-16(2,3)11-4-6-12(7-5-11)21-15-10-13(22(18,19)20)8-9-14(15)17/h4-10H,17H2,1-3H3,(H,18,19,20)
InChIKeyNFUNSUCTMAHFPS-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.96
Rot. Bonds3

About 4-amino-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid

4-amino-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid (PubChem CID 124926997) has the molecular formula C16H19NO3S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 4-amino-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid.

Molecular Properties

Compound Name4-amino-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid
PubChem CID124926997
Molecular FormulaC16H19NO3S2
Molecular Weight337.47 g/mol
Exact Mass337.08
IUPAC Name4-amino-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid
SMILESCC(C)(C)c1ccc(Sc2cc(S(=O)(=O)O)ccc2N)cc1
InChIInChI=1S/C16H19NO3S2/c1-16(2,3)11-4-6-12(7-5-11)21-15-10-13(22(18,19)20)8-9-14(15)17/h4-10H,17H2,1-3H3,(H,18,19,20)
InChIKeyNFUNSUCTMAHFPS-UHFFFAOYSA-N
XLogP3.96
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid
CID 169330236
3-(4-tert-butylphenyl)sulfanyl-4-(5-formylfuran-2-yl)benzenesulfonic acid
CID 169334922
4-amino-3-phenylsulfanylbenzenesulfonamide
CID 82899045
2-(4-tert-butylphenyl)sulfanyl-5-methylaniline
CID 43349635
4-amino-3-(4-methoxyphenyl)sulfanyl-N-methylbenzenesulfonamide
CID 82901760
2-amino-4-(4-tert-butylphenyl)sulfanylbenzoic acid
CID 104501123
4-amino-N-ethyl-3-(4-fluorophenyl)sulfanylbenzenesulfonamide
CID 82901758
2-(4-tert-butylphenyl)sulfanyl-5-iodoaniline
CID 66081770
sodium 2-amino-5-sulfobenzenesulfonate
CID 53470623
4-amino-3-bromobenzenesulfonic acid
CID 18398323
2-[4-(benzenesulfonyl)phenyl]sulfanyl-4-tert-butyl-1-methylbenzene
CID 175289331
3-amino-4-propan-2-ylbenzenesulfonic acid
CID 139685874

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid?
The IUPAC name of 4-amino-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid (CID 124926997) is 4-amino-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid.
What is the SMILES notation for 4-amino-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid?
The canonical SMILES for 4-amino-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid is CC(C)(C)c1ccc(Sc2cc(S(=O)(=O)O)ccc2N)cc1.
What is the InChIKey of 4-amino-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid?
The InChIKey is NFUNSUCTMAHFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S2/c1-16(2,3)11-4-6-12(7-5-11)21-15-10-13(22(18,19)20)8-9-14(15)17/h4-10H,17H2,1-3H3,(H,18,19,20).
What are the key properties of 4-amino-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid?
4-amino-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid has a molecular weight of 337.47 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid is sourced from PubChem (CID 124926997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).