sodium (2-nitrophenyl)methanesulfinate

C7H6NNaO4S — CID 165455287

IUPACsodium (2-nitrophenyl)methanesulfinate
SMILESO=[N+]([O-])c1ccccc1CS(=O)[O-].[Na+]
InChIInChI=1S/C7H7NO4S.Na/c9-8(10)7-4-2-1-3-6(7)5-13(11)12;/h1-4H,5H2,(H,11,12);/q;+1/p-1
InChIKeyKXJXTXDSMALLHL-UHFFFAOYSA-M
MW223.18 g/mol
LogP-2.02
Rot. Bonds3

About sodium (2-nitrophenyl)methanesulfinate

sodium (2-nitrophenyl)methanesulfinate (PubChem CID 165455287) has the molecular formula C7H6NNaO4S and a molecular weight of 223.18 g/mol. Its IUPAC name is sodium (2-nitrophenyl)methanesulfinate.

Molecular Properties

Compound Namesodium (2-nitrophenyl)methanesulfinate
PubChem CID165455287
Molecular FormulaC7H6NNaO4S
Molecular Weight223.18 g/mol
Exact Mass222.99
IUPAC Namesodium (2-nitrophenyl)methanesulfinate
SMILESO=[N+]([O-])c1ccccc1CS(=O)[O-].[Na+]
InChIInChI=1S/C7H7NO4S.Na/c9-8(10)7-4-2-1-3-6(7)5-13(11)12;/h1-4H,5H2,(H,11,12);/q;+1/p-1
InChIKeyKXJXTXDSMALLHL-UHFFFAOYSA-M
XLogP-2.02
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 5-2.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-nitrophenyl)methyl sulfite
CID 89385987
(2-nitrophenyl)methanol
CID 11923
(2-nitrophenyl)methyl thiohypofluorite
CID 156702153
3-[(2-nitrophenyl)methylsulfinylmethyl]azetidine
CID 81197195
1-nitro-2-(2,2,2-tribromoethyl)benzene
CID 142647889
methanol;(2-nitrophenyl)methanol
CID 70046885
(2-nitrophenyl)methoxymethanamine
CID 175012109
O-[(2-nitrophenyl)methyl]hydroxylamine
CID 2763494
1-(2,2-dibromoethyl)-2-nitrobenzene
CID 3803942
1-(2,2-difluoroethyl)-2-nitrobenzene
CID 142566464
2-[(2-nitrophenyl)methyl]phenol
CID 22062598
3-(2-nitrophenyl)propan-1-amine
CID 15715793

Frequently Asked Questions

What is the IUPAC name of sodium (2-nitrophenyl)methanesulfinate?
The IUPAC name of sodium (2-nitrophenyl)methanesulfinate (CID 165455287) is sodium (2-nitrophenyl)methanesulfinate.
What is the SMILES notation for sodium (2-nitrophenyl)methanesulfinate?
The canonical SMILES for sodium (2-nitrophenyl)methanesulfinate is O=[N+]([O-])c1ccccc1CS(=O)[O-].[Na+].
What is the InChIKey of sodium (2-nitrophenyl)methanesulfinate?
The InChIKey is KXJXTXDSMALLHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7NO4S.Na/c9-8(10)7-4-2-1-3-6(7)5-13(11)12;/h1-4H,5H2,(H,11,12);/q;+1/p-1.
What are the key properties of sodium (2-nitrophenyl)methanesulfinate?
sodium (2-nitrophenyl)methanesulfinate has a molecular weight of 223.18 g/mol, XLogP of -2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2-nitrophenyl)methanesulfinate is sourced from PubChem (CID 165455287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).