2-amino-5-methyl-4-nitro-3-sulfanylbenzenesulfonic acid

C7H8N2O5S2 — CID 22766357

IUPAC2-amino-5-methyl-4-nitro-3-sulfanylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)c(N)c(S)c1[N+](=O)[O-]
InChIInChI=1S/C7H8N2O5S2/c1-3-2-4(16(12,13)14)5(8)7(15)6(3)9(10)11/h2,15H,8H2,1H3,(H,12,13,14)
InChIKeyQFBAOVBRRDBKKN-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.02
Rot. Bonds2

About 2-amino-5-methyl-4-nitro-3-sulfanylbenzenesulfonic acid

2-amino-5-methyl-4-nitro-3-sulfanylbenzenesulfonic acid (PubChem CID 22766357) has the molecular formula C7H8N2O5S2 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-amino-5-methyl-4-nitro-3-sulfanylbenzenesulfonic acid.

Molecular Properties

Compound Name2-amino-5-methyl-4-nitro-3-sulfanylbenzenesulfonic acid
PubChem CID22766357
Molecular FormulaC7H8N2O5S2
Molecular Weight264.28 g/mol
Exact Mass263.99
IUPAC Name2-amino-5-methyl-4-nitro-3-sulfanylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)c(N)c(S)c1[N+](=O)[O-]
InChIInChI=1S/C7H8N2O5S2/c1-3-2-4(16(12,13)14)5(8)7(15)6(3)9(10)11/h2,15H,8H2,1H3,(H,12,13,14)
InChIKeyQFBAOVBRRDBKKN-UHFFFAOYSA-N
XLogP1.02
TPSA123.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-methyl-5-nitrobenzenesulfonic acid
CID 20545453
3-methyl-2-nitro-5-phenylbenzenesulfonic acid
CID 174359315
3-amino-4-methyl-2-sulfanylbenzenesulfonic acid
CID 20504766
2,3-diamino-5-methylbenzenesulfonic acid
CID 140869924
4-amino-2,3,5-trimethylbenzenesulfonic acid
CID 23146132
4-amino-2,3-dinitrobenzenesulfonic acid
CID 54502813
3-amino-2-nitrobenzenesulfonic acid
CID 22146051
2-methyl-4-nitrobenzenesulfonic acid;hydrochloride
CID 88842241
sodium 2-methyl-5-nitrobenzenesulfonic acid
CID 23718308
6-methyl-3-methylsulfonyl-2-nitroaniline
CID 117059426
3-amino-2-methoxy-4-nitrobenzenesulfonic acid
CID 170850512
5-chloro-2,3,4-trinitrobenzenesulfonic acid
CID 87282306

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-methyl-4-nitro-3-sulfanylbenzenesulfonic acid?
The IUPAC name of 2-amino-5-methyl-4-nitro-3-sulfanylbenzenesulfonic acid (CID 22766357) is 2-amino-5-methyl-4-nitro-3-sulfanylbenzenesulfonic acid.
What is the SMILES notation for 2-amino-5-methyl-4-nitro-3-sulfanylbenzenesulfonic acid?
The canonical SMILES for 2-amino-5-methyl-4-nitro-3-sulfanylbenzenesulfonic acid is Cc1cc(S(=O)(=O)O)c(N)c(S)c1[N+](=O)[O-].
What is the InChIKey of 2-amino-5-methyl-4-nitro-3-sulfanylbenzenesulfonic acid?
The InChIKey is QFBAOVBRRDBKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O5S2/c1-3-2-4(16(12,13)14)5(8)7(15)6(3)9(10)11/h2,15H,8H2,1H3,(H,12,13,14).
What are the key properties of 2-amino-5-methyl-4-nitro-3-sulfanylbenzenesulfonic acid?
2-amino-5-methyl-4-nitro-3-sulfanylbenzenesulfonic acid has a molecular weight of 264.28 g/mol, XLogP of 1.02, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-methyl-4-nitro-3-sulfanylbenzenesulfonic acid is sourced from PubChem (CID 22766357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).