(4-methylsulfonyl-2-nitrophenyl)carbamic acid

C8H8N2O6S — CID 155271572

IUPAC(4-methylsulfonyl-2-nitrophenyl)carbamic acid
SMILESCS(=O)(=O)c1ccc(NC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H8N2O6S/c1-17(15,16)5-2-3-6(9-8(11)12)7(4-5)10(13)14/h2-4,9H,1H3,(H,11,12)
InChIKeyXRNVBUGHDYQVKU-UHFFFAOYSA-N
MW260.23 g/mol
LogP1.09
Rot. Bonds3

About (4-methylsulfonyl-2-nitrophenyl)carbamic acid

(4-methylsulfonyl-2-nitrophenyl)carbamic acid (PubChem CID 155271572) has the molecular formula C8H8N2O6S and a molecular weight of 260.23 g/mol. Its IUPAC name is (4-methylsulfonyl-2-nitrophenyl)carbamic acid.

Molecular Properties

Compound Name(4-methylsulfonyl-2-nitrophenyl)carbamic acid
PubChem CID155271572
Molecular FormulaC8H8N2O6S
Molecular Weight260.23 g/mol
Exact Mass260.01
IUPAC Name(4-methylsulfonyl-2-nitrophenyl)carbamic acid
SMILESCS(=O)(=O)c1ccc(NC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H8N2O6S/c1-17(15,16)5-2-3-6(9-8(11)12)7(4-5)10(13)14/h2-4,9H,1H3,(H,11,12)
InChIKeyXRNVBUGHDYQVKU-UHFFFAOYSA-N
XLogP1.09
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 51.09
H-Bond Donors ≤ 52
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'}

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Related Compounds

(2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid
CID 120964419
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701
(2,4-dinitrophenyl)carbamic acid
CID 154114547
hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid
CID 175407877
2-(4-methylsulfonyl-2-nitrophenyl)acetic acid
CID 26967608
N-benzyl-2-(4-methylsulfonyl-2-nitroanilino)acetamide
CID 9032795
2-chloro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline
CID 9251273
3-N-(4-methylsulfonyl-2-nitrophenyl)-1-N-phenylbenzene-1,3-diamine
CID 9113113
N,3-dimethyl-2-(4-methylsulfonyl-2-nitroanilino)butanamide
CID 133388157
sodium 4-(4-methylsulfonyl-2-nitroanilino)butanoate
CID 50912797
2-(4-methylsulfonyl-2-nitrophenyl)propanedioic acid
CID 75488559
[4-[acetyl(methyl)amino]-2-nitrophenyl]carbamic acid
CID 21455151

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonyl-2-nitrophenyl)carbamic acid?
The IUPAC name of (4-methylsulfonyl-2-nitrophenyl)carbamic acid (CID 155271572) is (4-methylsulfonyl-2-nitrophenyl)carbamic acid.
What is the SMILES notation for (4-methylsulfonyl-2-nitrophenyl)carbamic acid?
The canonical SMILES for (4-methylsulfonyl-2-nitrophenyl)carbamic acid is CS(=O)(=O)c1ccc(NC(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of (4-methylsulfonyl-2-nitrophenyl)carbamic acid?
The InChIKey is XRNVBUGHDYQVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O6S/c1-17(15,16)5-2-3-6(9-8(11)12)7(4-5)10(13)14/h2-4,9H,1H3,(H,11,12).
What are the key properties of (4-methylsulfonyl-2-nitrophenyl)carbamic acid?
(4-methylsulfonyl-2-nitrophenyl)carbamic acid has a molecular weight of 260.23 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonyl-2-nitrophenyl)carbamic acid is sourced from PubChem (CID 155271572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).