4-(4-hydroxyphenyl)sulfanyl-3-nitrobenzenesulfonamide

C12H10N2O5S2 — CID 61030717

IUPAC4-(4-hydroxyphenyl)sulfanyl-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Sc2ccc(O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10N2O5S2/c13-21(18,19)10-5-6-12(11(7-10)14(16)17)20-9-3-1-8(15)2-4-9/h1-7,15H,(H2,13,18,19)
InChIKeyGTVCGWWCBDGULV-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.10
Rot. Bonds4

About 4-(4-hydroxyphenyl)sulfanyl-3-nitrobenzenesulfonamide

4-(4-hydroxyphenyl)sulfanyl-3-nitrobenzenesulfonamide (PubChem CID 61030717) has the molecular formula C12H10N2O5S2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)sulfanyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)sulfanyl-3-nitrobenzenesulfonamide
PubChem CID61030717
Molecular FormulaC12H10N2O5S2
Molecular Weight326.36 g/mol
Exact Mass326.00
IUPAC Name4-(4-hydroxyphenyl)sulfanyl-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Sc2ccc(O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10N2O5S2/c13-21(18,19)10-5-6-12(11(7-10)14(16)17)20-9-3-1-8(15)2-4-9/h1-7,15H,(H2,13,18,19)
InChIKeyGTVCGWWCBDGULV-UHFFFAOYSA-N
XLogP2.10
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-hydroxyphenyl)sulfanyl-3-nitrophenol
CID 67040361
3-nitro-4-pyridin-4-ylsulfanylbenzenesulfonamide
CID 133411072
4-(4-fluoro-2-nitrophenyl)sulfanylphenol
CID 54910892
4-(4-hydroxyphenyl)sulfanylbenzenesulfonamide
CID 54911444
4-(2-hydrazinyl-2-oxoethyl)sulfanyl-3-nitrobenzenesulfonamide
CID 5092729
2-[4-(4-hydroxy-2-nitrophenyl)sulfanylphenyl]acetic acid
CID 91879777
1-(4-methoxyphenyl)sulfanyl-4-methylsulfonyl-2-nitrobenzene
CID 9172407
2-(4-methylsulfonyl-2-nitrophenyl)sulfanylphenol
CID 62028778
N,N-diethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzenesulfonamide
CID 18286941
4-(4-chlorophenyl)sulfanyl-3-nitroaniline
CID 15580151
N,N-diethyl-4-(4-methoxyphenyl)sulfanyl-3-nitrobenzenesulfonamide
CID 9172416
4-[2-nitro-4-(3-nitro-4-pyridin-4-ylsulfanylphenyl)sulfanylphenyl]sulfanylpyridine
CID 145339218

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)sulfanyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(4-hydroxyphenyl)sulfanyl-3-nitrobenzenesulfonamide (CID 61030717) is 4-(4-hydroxyphenyl)sulfanyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(4-hydroxyphenyl)sulfanyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(4-hydroxyphenyl)sulfanyl-3-nitrobenzenesulfonamide is NS(=O)(=O)c1ccc(Sc2ccc(O)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-hydroxyphenyl)sulfanyl-3-nitrobenzenesulfonamide?
The InChIKey is GTVCGWWCBDGULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5S2/c13-21(18,19)10-5-6-12(11(7-10)14(16)17)20-9-3-1-8(15)2-4-9/h1-7,15H,(H2,13,18,19).
What are the key properties of 4-(4-hydroxyphenyl)sulfanyl-3-nitrobenzenesulfonamide?
4-(4-hydroxyphenyl)sulfanyl-3-nitrobenzenesulfonamide has a molecular weight of 326.36 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)sulfanyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 61030717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).