2-amino-5-methoxybenzene-1,4-disulfonic acid;benzene

C13H15NO7S2 — CID 163746802

IUPAC2-amino-5-methoxybenzene-1,4-disulfonic acid;benzene
SMILESCOc1cc(S(=O)(=O)O)c(N)cc1S(=O)(=O)O.c1ccccc1
InChIInChI=1S/C7H9NO7S2.C6H6/c1-15-5-3-6(16(9,10)11)4(8)2-7(5)17(12,13)14;1-2-4-6-5-3-1/h2-3H,8H2,1H3,(H,9,10,11)(H,12,13,14);1-6H
InChIKeyLMOOGDQSWJCQRK-UHFFFAOYSA-N
MW361.40 g/mol
LogP1.46
Rot. Bonds3

About 2-amino-5-methoxybenzene-1,4-disulfonic acid;benzene

2-amino-5-methoxybenzene-1,4-disulfonic acid;benzene (PubChem CID 163746802) has the molecular formula C13H15NO7S2 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-amino-5-methoxybenzene-1,4-disulfonic acid;benzene.

Molecular Properties

Compound Name2-amino-5-methoxybenzene-1,4-disulfonic acid;benzene
PubChem CID163746802
Molecular FormulaC13H15NO7S2
Molecular Weight361.40 g/mol
Exact Mass361.03
IUPAC Name2-amino-5-methoxybenzene-1,4-disulfonic acid;benzene
SMILESCOc1cc(S(=O)(=O)O)c(N)cc1S(=O)(=O)O.c1ccccc1
InChIInChI=1S/C7H9NO7S2.C6H6/c1-15-5-3-6(16(9,10)11)4(8)2-7(5)17(12,13)14;1-2-4-6-5-3-1/h2-3H,8H2,1H3,(H,9,10,11)(H,12,13,14);1-6H
InChIKeyLMOOGDQSWJCQRK-UHFFFAOYSA-N
XLogP1.46
TPSA143.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-methoxy-5-sulfobenzoic acid
CID 88698300
2-amino-4-methoxy-5-sulfanylbenzenesulfonic acid
CID 19737709
2-methoxy-5-sulfooxybenzene-1,4-disulfonic acid
CID 14199597
5-amino-2-chloro-4-methoxybenzenesulfonic acid
CID 154102437
4-hydroxy-6-methoxybenzene-1,3-disulfonic acid
CID 14197010
2-amino-5-(4-aminophenoxy)benzene-1,4-disulfonic acid
CID 172553417
2,5-diamino-4-sulfobenzoic acid
CID 22399010
2-acetamido-5-amino-4-methoxybenzenesulfonic acid
CID 154133379
4-benzamido-2,5-dimethoxybenzenesulfonic acid
CID 102438408
carbamoyl 4-amino-2,5-dimethoxybenzenesulfonate
CID 57086230
4-methoxybenzene-1,3-disulfonic acid
CID 54483925
4-amino-2,5-diethoxybenzenesulfonic acid
CID 23355528

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-methoxybenzene-1,4-disulfonic acid;benzene?
The IUPAC name of 2-amino-5-methoxybenzene-1,4-disulfonic acid;benzene (CID 163746802) is 2-amino-5-methoxybenzene-1,4-disulfonic acid;benzene.
What is the SMILES notation for 2-amino-5-methoxybenzene-1,4-disulfonic acid;benzene?
The canonical SMILES for 2-amino-5-methoxybenzene-1,4-disulfonic acid;benzene is COc1cc(S(=O)(=O)O)c(N)cc1S(=O)(=O)O.c1ccccc1.
What is the InChIKey of 2-amino-5-methoxybenzene-1,4-disulfonic acid;benzene?
The InChIKey is LMOOGDQSWJCQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO7S2.C6H6/c1-15-5-3-6(16(9,10)11)4(8)2-7(5)17(12,13)14;1-2-4-6-5-3-1/h2-3H,8H2,1H3,(H,9,10,11)(H,12,13,14);1-6H.
What are the key properties of 2-amino-5-methoxybenzene-1,4-disulfonic acid;benzene?
2-amino-5-methoxybenzene-1,4-disulfonic acid;benzene has a molecular weight of 361.40 g/mol, XLogP of 1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-methoxybenzene-1,4-disulfonic acid;benzene is sourced from PubChem (CID 163746802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).