3-nitro-5-(sulfinomethyl)benzoic acid

C8H7NO6S — CID 174636409

IUPAC3-nitro-5-(sulfinomethyl)benzoic acid
SMILESO=C(O)c1cc(CS(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H7NO6S/c10-8(11)6-1-5(4-16(14)15)2-7(3-6)9(12)13/h1-3H,4H2,(H,10,11)(H,14,15)
InChIKeyPLRGFDSNZSWFJA-UHFFFAOYSA-N
MW245.21 g/mol
LogP1.01
Rot. Bonds4

About 3-nitro-5-(sulfinomethyl)benzoic acid

3-nitro-5-(sulfinomethyl)benzoic acid (PubChem CID 174636409) has the molecular formula C8H7NO6S and a molecular weight of 245.21 g/mol. Its IUPAC name is 3-nitro-5-(sulfinomethyl)benzoic acid.

Molecular Properties

Compound Name3-nitro-5-(sulfinomethyl)benzoic acid
PubChem CID174636409
Molecular FormulaC8H7NO6S
Molecular Weight245.21 g/mol
Exact Mass245.00
IUPAC Name3-nitro-5-(sulfinomethyl)benzoic acid
SMILESO=C(O)c1cc(CS(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H7NO6S/c10-8(11)6-1-5(4-16(14)15)2-7(3-6)9(12)13/h1-3H,4H2,(H,10,11)(H,14,15)
InChIKeyPLRGFDSNZSWFJA-UHFFFAOYSA-N
XLogP1.01
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.21
LogP ≤ 51.01
H-Bond Donors ≤ 52
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

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CID 173208447
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CID 59058024
3-nitro-5-nitrosobenzoic acid
CID 57413413
3,5-dinitrobenzoic acid;4-iodoaniline
CID 139205454
(3-carboxy-5-nitrophenyl)-trifluoroboranuide
CID 44717204
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-nitrobenzoic acid
CID 22749357
5-[(3-carboxy-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 177101817
3,5-bis[(3,5-dinitrobenzoyl)amino]benzoic acid
CID 3958102
3-nitro-5-(4-propylphenyl)benzoic acid
CID 115512454
3,5-dinitrobenzoic acid;3-methyl-4-nitrobut-2-en-1-ol
CID 173441540
2-(3,5-dinitrophenyl)acetyl chloride
CID 21455466

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-(sulfinomethyl)benzoic acid?
The IUPAC name of 3-nitro-5-(sulfinomethyl)benzoic acid (CID 174636409) is 3-nitro-5-(sulfinomethyl)benzoic acid.
What is the SMILES notation for 3-nitro-5-(sulfinomethyl)benzoic acid?
The canonical SMILES for 3-nitro-5-(sulfinomethyl)benzoic acid is O=C(O)c1cc(CS(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-5-(sulfinomethyl)benzoic acid?
The InChIKey is PLRGFDSNZSWFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO6S/c10-8(11)6-1-5(4-16(14)15)2-7(3-6)9(12)13/h1-3H,4H2,(H,10,11)(H,14,15).
What are the key properties of 3-nitro-5-(sulfinomethyl)benzoic acid?
3-nitro-5-(sulfinomethyl)benzoic acid has a molecular weight of 245.21 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-(sulfinomethyl)benzoic acid is sourced from PubChem (CID 174636409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).