2-(butan-2-ylsulfinylmethyl)-6-nitrobenzoic acid

C12H15NO5S — CID 113457485

IUPAC2-(butan-2-ylsulfinylmethyl)-6-nitrobenzoic acid
SMILESCCC(C)S(=O)Cc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C12H15NO5S/c1-3-8(2)19(18)7-9-5-4-6-10(13(16)17)11(9)12(14)15/h4-6,8H,3,7H2,1-2H3,(H,14,15)
InChIKeyNVHRDQHWMOAGMM-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.34
Rot. Bonds6

About 2-(butan-2-ylsulfinylmethyl)-6-nitrobenzoic acid

2-(butan-2-ylsulfinylmethyl)-6-nitrobenzoic acid (PubChem CID 113457485) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-(butan-2-ylsulfinylmethyl)-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-(butan-2-ylsulfinylmethyl)-6-nitrobenzoic acid
PubChem CID113457485
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name2-(butan-2-ylsulfinylmethyl)-6-nitrobenzoic acid
SMILESCCC(C)S(=O)Cc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C12H15NO5S/c1-3-8(2)19(18)7-9-5-4-6-10(13(16)17)11(9)12(14)15/h4-6,8H,3,7H2,1-2H3,(H,14,15)
InChIKeyNVHRDQHWMOAGMM-UHFFFAOYSA-N
XLogP2.34
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.34
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-[[butan-2-yl(methyl)amino]methyl]-6-nitrobenzoic acid
CID 113457480
2-[[butan-2-yl(ethyl)amino]methyl]-6-nitrobenzoic acid
CID 104825873
3-[(2-methyl-3-nitrophenyl)methylsulfinyl]butanoic acid
CID 66116166
2-[[methyl(4-methylpentan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 104825942
2-nitro-6-(thiophen-2-ylsulfinylmethyl)benzoic acid
CID 104826018
2-nitro-6-(3-oxobutyl)benzoic acid
CID 174642926
2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103256521
2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103245336
2-[(heptan-2-ylamino)methyl]-6-nitrobenzoic acid
CID 103247330
2-butan-2-yloxycarbonyl-6-nitrobenzoic acid
CID 67718715
2-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 104825944
2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-6-nitrobenzoic acid
CID 103239583

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylsulfinylmethyl)-6-nitrobenzoic acid?
The IUPAC name of 2-(butan-2-ylsulfinylmethyl)-6-nitrobenzoic acid (CID 113457485) is 2-(butan-2-ylsulfinylmethyl)-6-nitrobenzoic acid.
What is the SMILES notation for 2-(butan-2-ylsulfinylmethyl)-6-nitrobenzoic acid?
The canonical SMILES for 2-(butan-2-ylsulfinylmethyl)-6-nitrobenzoic acid is CCC(C)S(=O)Cc1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-(butan-2-ylsulfinylmethyl)-6-nitrobenzoic acid?
The InChIKey is NVHRDQHWMOAGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-3-8(2)19(18)7-9-5-4-6-10(13(16)17)11(9)12(14)15/h4-6,8H,3,7H2,1-2H3,(H,14,15).
What are the key properties of 2-(butan-2-ylsulfinylmethyl)-6-nitrobenzoic acid?
2-(butan-2-ylsulfinylmethyl)-6-nitrobenzoic acid has a molecular weight of 285.32 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylsulfinylmethyl)-6-nitrobenzoic acid is sourced from PubChem (CID 113457485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).