chloro 5-amino-2-methylbenzenesulfonate

C7H8ClNO3S — CID 151192260

IUPACchloro 5-amino-2-methylbenzenesulfonate
SMILESCc1ccc(N)cc1S(=O)(=O)OCl
InChIInChI=1S/C7H8ClNO3S/c1-5-2-3-6(9)4-7(5)13(10,11)12-8/h2-4H,9H2,1H3
InChIKeyNGOKCPRAILOJHT-UHFFFAOYSA-N
MW221.66 g/mol
LogP1.44
Rot. Bonds2

About chloro 5-amino-2-methylbenzenesulfonate

chloro 5-amino-2-methylbenzenesulfonate (PubChem CID 151192260) has the molecular formula C7H8ClNO3S and a molecular weight of 221.66 g/mol. Its IUPAC name is chloro 5-amino-2-methylbenzenesulfonate.

Molecular Properties

Compound Namechloro 5-amino-2-methylbenzenesulfonate
PubChem CID151192260
Molecular FormulaC7H8ClNO3S
Molecular Weight221.66 g/mol
Exact Mass220.99
IUPAC Namechloro 5-amino-2-methylbenzenesulfonate
SMILESCc1ccc(N)cc1S(=O)(=O)OCl
InChIInChI=1S/C7H8ClNO3S/c1-5-2-3-6(9)4-7(5)13(10,11)12-8/h2-4H,9H2,1H3
InChIKeyNGOKCPRAILOJHT-UHFFFAOYSA-N
XLogP1.44
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.66
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(difluoromethylsulfonyl)-4-methylaniline
CID 81191126
4-methyl-3-propylsulfonylaniline
CID 62589386
5-amino-N-(4-aminophenyl)-2-methylbenzenesulfonamide
CID 57346246
5-amino-N,N-diethyl-2-methylbenzenesulfonamide
CID 3643281
5-amino-N-(2,6-dimethylphenyl)-2-methylbenzenesulfonamide
CID 29043173
3-butan-2-ylsulfonyl-4-methylaniline
CID 81191209
3-(cyclopropylmethoxymethylsulfonyl)-4-methylaniline
CID 106931523
5-amino-N-(5-chloro-2-methylphenyl)-2-methylbenzenesulfonamide
CID 28537891
4-methyl-3-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline
CID 81192384
5-amino-N-(1-hydroxyethyl)-2-methylbenzenesulfonamide
CID 66751883
5-amino-2-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 54936764
3-[(3,4-dichlorophenyl)methylsulfonyl]-4-methylaniline
CID 81190952

Frequently Asked Questions

What is the IUPAC name of chloro 5-amino-2-methylbenzenesulfonate?
The IUPAC name of chloro 5-amino-2-methylbenzenesulfonate (CID 151192260) is chloro 5-amino-2-methylbenzenesulfonate.
What is the SMILES notation for chloro 5-amino-2-methylbenzenesulfonate?
The canonical SMILES for chloro 5-amino-2-methylbenzenesulfonate is Cc1ccc(N)cc1S(=O)(=O)OCl.
What is the InChIKey of chloro 5-amino-2-methylbenzenesulfonate?
The InChIKey is NGOKCPRAILOJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO3S/c1-5-2-3-6(9)4-7(5)13(10,11)12-8/h2-4H,9H2,1H3.
What are the key properties of chloro 5-amino-2-methylbenzenesulfonate?
chloro 5-amino-2-methylbenzenesulfonate has a molecular weight of 221.66 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 5-amino-2-methylbenzenesulfonate is sourced from PubChem (CID 151192260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).