anilino 3-methylbenzenesulfonate

C13H13NO3S — CID 54430055

IUPACanilino 3-methylbenzenesulfonate
SMILESCc1cccc(S(=O)(=O)ONc2ccccc2)c1
InChIInChI=1S/C13H13NO3S/c1-11-6-5-9-13(10-11)18(15,16)17-14-12-7-3-2-4-8-12/h2-10,14H,1H3
InChIKeyWGVROACIMIRPAT-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.73
Rot. Bonds4

About anilino 3-methylbenzenesulfonate

anilino 3-methylbenzenesulfonate (PubChem CID 54430055) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is anilino 3-methylbenzenesulfonate.

Molecular Properties

Compound Nameanilino 3-methylbenzenesulfonate
PubChem CID54430055
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Nameanilino 3-methylbenzenesulfonate
SMILESCc1cccc(S(=O)(=O)ONc2ccccc2)c1
InChIInChI=1S/C13H13NO3S/c1-11-6-5-9-13(10-11)18(15,16)17-14-12-7-3-2-4-8-12/h2-10,14H,1H3
InChIKeyWGVROACIMIRPAT-UHFFFAOYSA-N
XLogP2.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-methylbenzenesulfonate
CID 22436753
anilino 4-nitrobenzenesulfonate
CID 24975818
[[(4-methylphenyl)sulfonyl-phenylcarbamoyl]amino] 3-methylbenzenesulfonate
CID 91111235
sodium 3-methylbenzenesulfonate
CID 23684709
[3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 155661473
(3-methylphenyl)sulfonylazanide
CID 158627668
3-methylbenzenesulfonamide
CID 69347063
3-methyl-N-(2-phenoxyethoxy)benzenesulfonamide
CID 110294740
1-methyl-3-(trichloromethylsulfonyl)benzene
CID 21412940
N-chloro-3-methylbenzenesulfonamide
CID 18672211
N,3-dimethylbenzenesulfonamide;ethane
CID 143402177
3-methyl-N-[4-(3-methylanilino)phenyl]benzenesulfonamide
CID 112986000

Frequently Asked Questions

What is the IUPAC name of anilino 3-methylbenzenesulfonate?
The IUPAC name of anilino 3-methylbenzenesulfonate (CID 54430055) is anilino 3-methylbenzenesulfonate.
What is the SMILES notation for anilino 3-methylbenzenesulfonate?
The canonical SMILES for anilino 3-methylbenzenesulfonate is Cc1cccc(S(=O)(=O)ONc2ccccc2)c1.
What is the InChIKey of anilino 3-methylbenzenesulfonate?
The InChIKey is WGVROACIMIRPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-11-6-5-9-13(10-11)18(15,16)17-14-12-7-3-2-4-8-12/h2-10,14H,1H3.
What are the key properties of anilino 3-methylbenzenesulfonate?
anilino 3-methylbenzenesulfonate has a molecular weight of 263.32 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for anilino 3-methylbenzenesulfonate is sourced from PubChem (CID 54430055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).