(3-methyl-5-nitrophenyl)methanesulfonic acid

C8H9NO5S — CID 156806193

IUPAC(3-methyl-5-nitrophenyl)methanesulfonic acid
SMILESCc1cc(CS(=O)(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H9NO5S/c1-6-2-7(5-15(12,13)14)4-8(3-6)9(10)11/h2-4H,5H2,1H3,(H,12,13,14)
InChIKeyCCYAZXZUQXRRPE-UHFFFAOYSA-N
MW231.23 g/mol
LogP1.29
Rot. Bonds3

About (3-methyl-5-nitrophenyl)methanesulfonic acid

(3-methyl-5-nitrophenyl)methanesulfonic acid (PubChem CID 156806193) has the molecular formula C8H9NO5S and a molecular weight of 231.23 g/mol. Its IUPAC name is (3-methyl-5-nitrophenyl)methanesulfonic acid.

Molecular Properties

Compound Name(3-methyl-5-nitrophenyl)methanesulfonic acid
PubChem CID156806193
Molecular FormulaC8H9NO5S
Molecular Weight231.23 g/mol
Exact Mass231.02
IUPAC Name(3-methyl-5-nitrophenyl)methanesulfonic acid
SMILESCc1cc(CS(=O)(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H9NO5S/c1-6-2-7(5-15(12,13)14)4-8(3-6)9(10)11/h2-4H,5H2,1H3,(H,12,13,14)
InChIKeyCCYAZXZUQXRRPE-UHFFFAOYSA-N
XLogP1.29
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 51.29
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

(3-methyl-5-nitrophenyl)methanol
CID 14033015
1-methyl-3-nitro-5-(nitromethyl)benzene
CID 101326859
(3-nitrophenyl)methanesulfonic acid;hydrochloride
CID 174623089
3-methyl-5-nitrobenzenesulfonyl fluoride
CID 165453288
3-(3-methyl-5-nitrophenyl)prop-2-en-1-ol
CID 169453704
4-(3-methyl-5-nitrophenyl)but-3-en-1-ol
CID 170477002
(3-methoxy-4-nitrophenyl)methanesulfonic acid
CID 139537525
(4-amino-3-nitrophenyl)methanesulfonic acid
CID 24827729
1-[(3-methyl-5-nitrophenyl)methyl]piperazine
CID 82510494
4-methylbenzenesulfonic acid;N-methyl-1-(3-nitrophenyl)methanesulfonamide
CID 174190837
CID 175600480
CID 175600480
3-methyl-5-nitrobenzenethiol
CID 91873852

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-nitrophenyl)methanesulfonic acid?
The IUPAC name of (3-methyl-5-nitrophenyl)methanesulfonic acid (CID 156806193) is (3-methyl-5-nitrophenyl)methanesulfonic acid.
What is the SMILES notation for (3-methyl-5-nitrophenyl)methanesulfonic acid?
The canonical SMILES for (3-methyl-5-nitrophenyl)methanesulfonic acid is Cc1cc(CS(=O)(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of (3-methyl-5-nitrophenyl)methanesulfonic acid?
The InChIKey is CCYAZXZUQXRRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5S/c1-6-2-7(5-15(12,13)14)4-8(3-6)9(10)11/h2-4H,5H2,1H3,(H,12,13,14).
What are the key properties of (3-methyl-5-nitrophenyl)methanesulfonic acid?
(3-methyl-5-nitrophenyl)methanesulfonic acid has a molecular weight of 231.23 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-nitrophenyl)methanesulfonic acid is sourced from PubChem (CID 156806193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).