4-methyl-2-[(2-nitrophenyl)methyl]benzenesulfonic acid

C14H13NO5S — CID 19386590

IUPAC4-methyl-2-[(2-nitrophenyl)methyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(Cc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H13NO5S/c1-10-6-7-14(21(18,19)20)12(8-10)9-11-4-2-3-5-13(11)15(16)17/h2-8H,9H2,1H3,(H,18,19,20)
InChIKeyKHUXFZLOHCESCK-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.74
Rot. Bonds4

About 4-methyl-2-[(2-nitrophenyl)methyl]benzenesulfonic acid

4-methyl-2-[(2-nitrophenyl)methyl]benzenesulfonic acid (PubChem CID 19386590) has the molecular formula C14H13NO5S and a molecular weight of 307.33 g/mol. Its IUPAC name is 4-methyl-2-[(2-nitrophenyl)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-[(2-nitrophenyl)methyl]benzenesulfonic acid
PubChem CID19386590
Molecular FormulaC14H13NO5S
Molecular Weight307.33 g/mol
Exact Mass307.05
IUPAC Name4-methyl-2-[(2-nitrophenyl)methyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(Cc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H13NO5S/c1-10-6-7-14(21(18,19)20)12(8-10)9-11-4-2-3-5-13(11)15(16)17/h2-8H,9H2,1H3,(H,18,19,20)
InChIKeyKHUXFZLOHCESCK-UHFFFAOYSA-N
XLogP2.74
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.74
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2,3-dinitrophenyl)methyl]-4-methylbenzenesulfonic acid
CID 87145800
(2-nitrophenyl)methyl 2,4-dimethylbenzenesulfonate
CID 174527331
4-methyl-2-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]benzenesulfonic acid
CID 54250419
4-methyl-2-(2-phenylethyl)benzenesulfonic acid
CID 19769457
2-[(2-nitrophenyl)methyl]phenol
CID 22062598
2-(fluoromethyl)-4-methylbenzenesulfonic acid
CID 87154688
4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 175863440
2-nitrobenzenesulfonic acid;2,4,6-trimethylbenzenesulfonic acid
CID 158942714
4-chloro-3-[(2-nitrophenyl)methyl]-2-(trifluoromethyl)benzenesulfonic acid
CID 174963568
N,2,5-trimethyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide
CID 34107036
2-[2-(N-ethyl-4-nitroanilino)ethyl]-4-methylbenzenesulfonic acid
CID 87484487
4-methyl-2-(2-oxopropyl)benzenesulfonic acid
CID 19030411

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2-nitrophenyl)methyl]benzenesulfonic acid?
The IUPAC name of 4-methyl-2-[(2-nitrophenyl)methyl]benzenesulfonic acid (CID 19386590) is 4-methyl-2-[(2-nitrophenyl)methyl]benzenesulfonic acid.
What is the SMILES notation for 4-methyl-2-[(2-nitrophenyl)methyl]benzenesulfonic acid?
The canonical SMILES for 4-methyl-2-[(2-nitrophenyl)methyl]benzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(Cc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-2-[(2-nitrophenyl)methyl]benzenesulfonic acid?
The InChIKey is KHUXFZLOHCESCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5S/c1-10-6-7-14(21(18,19)20)12(8-10)9-11-4-2-3-5-13(11)15(16)17/h2-8H,9H2,1H3,(H,18,19,20).
What are the key properties of 4-methyl-2-[(2-nitrophenyl)methyl]benzenesulfonic acid?
4-methyl-2-[(2-nitrophenyl)methyl]benzenesulfonic acid has a molecular weight of 307.33 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2-nitrophenyl)methyl]benzenesulfonic acid is sourced from PubChem (CID 19386590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).