(4-hydroxy-3-nitrophenyl)methanesulfinate

C7H6NO5S- — CID 54515347

IUPAC(4-hydroxy-3-nitrophenyl)methanesulfinate
SMILESO=[N+]([O-])c1cc(CS(=O)[O-])ccc1O
InChIInChI=1S/C7H7NO5S/c9-7-2-1-5(4-14(12)13)3-6(7)8(10)11/h1-3,9H,4H2,(H,12,13)/p-1
InChIKeyWRAHGBKEAHRUGR-UHFFFAOYSA-M
MW216.19 g/mol
LogP0.68
Rot. Bonds3

About (4-hydroxy-3-nitrophenyl)methanesulfinate

(4-hydroxy-3-nitrophenyl)methanesulfinate (PubChem CID 54515347) has the molecular formula C7H6NO5S- and a molecular weight of 216.19 g/mol. Its IUPAC name is (4-hydroxy-3-nitrophenyl)methanesulfinate.

Molecular Properties

Compound Name(4-hydroxy-3-nitrophenyl)methanesulfinate
PubChem CID54515347
Molecular FormulaC7H6NO5S-
Molecular Weight216.19 g/mol
Exact Mass216.00
IUPAC Name(4-hydroxy-3-nitrophenyl)methanesulfinate
SMILESO=[N+]([O-])c1cc(CS(=O)[O-])ccc1O
InChIInChI=1S/C7H7NO5S/c9-7-2-1-5(4-14(12)13)3-6(7)8(10)11/h1-3,9H,4H2,(H,12,13)/p-1
InChIKeyWRAHGBKEAHRUGR-UHFFFAOYSA-M
XLogP0.68
TPSA103.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxy-3-nitrophenyl)ethanesulfinic acid
CID 54385439
4-(2-iminoethyl)-2-nitrophenol
CID 59095525
4-(2-methyliminoethyl)-2-nitrophenol
CID 142095401
4-[(2S)-2-aminopropyl]-2-nitrophenol
CID 131031140
azane;2,4-dinitrophenol;hydrate
CID 174664401
2-nitro-4-octadecylphenol
CID 19847264
2-(4-hydroxy-3-nitrophenyl)ethanimidamide
CID 151168662
2-nitro-4-[2-(trifluoromethylamino)ethyl]phenol
CID 150742399
4-[(1-hydroxypropan-2-ylamino)methyl]-2-nitrophenol
CID 115656426
tert-butyl 2-(4-hydroxy-3-nitrophenyl)acetate
CID 19751054
2-(bromoamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid
CID 174898119
(4-hydroxy-3-nitrophenyl)methyl carbamimidothioate
CID 3523091

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3-nitrophenyl)methanesulfinate?
The IUPAC name of (4-hydroxy-3-nitrophenyl)methanesulfinate (CID 54515347) is (4-hydroxy-3-nitrophenyl)methanesulfinate.
What is the SMILES notation for (4-hydroxy-3-nitrophenyl)methanesulfinate?
The canonical SMILES for (4-hydroxy-3-nitrophenyl)methanesulfinate is O=[N+]([O-])c1cc(CS(=O)[O-])ccc1O.
What is the InChIKey of (4-hydroxy-3-nitrophenyl)methanesulfinate?
The InChIKey is WRAHGBKEAHRUGR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7NO5S/c9-7-2-1-5(4-14(12)13)3-6(7)8(10)11/h1-3,9H,4H2,(H,12,13)/p-1.
What are the key properties of (4-hydroxy-3-nitrophenyl)methanesulfinate?
(4-hydroxy-3-nitrophenyl)methanesulfinate has a molecular weight of 216.19 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3-nitrophenyl)methanesulfinate is sourced from PubChem (CID 54515347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).