7-aminonaphthalene-1,3-disulfonic acid;tetrahydrate

C10H17NO10S2 — CID 76962518

IUPAC7-aminonaphthalene-1,3-disulfonic acid;tetrahydrate
SMILESNc1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.O.O.O.O
InChIInChI=1S/C10H9NO6S2.4H2O/c11-7-2-1-6-3-8(18(12,13)14)5-10(9(6)4-7)19(15,16)17;;;;/h1-5H,11H2,(H,12,13,14)(H,15,16,17);4*1H2
InChIKeyFISTULJZNDQZAZ-UHFFFAOYSA-N
MW375.38 g/mol
LogP-2.38
Rot. Bonds2

About 7-aminonaphthalene-1,3-disulfonic acid;tetrahydrate

7-aminonaphthalene-1,3-disulfonic acid;tetrahydrate (PubChem CID 76962518) has the molecular formula C10H17NO10S2 and a molecular weight of 375.38 g/mol. Its IUPAC name is 7-aminonaphthalene-1,3-disulfonic acid;tetrahydrate.

Molecular Properties

Compound Name7-aminonaphthalene-1,3-disulfonic acid;tetrahydrate
PubChem CID76962518
Molecular FormulaC10H17NO10S2
Molecular Weight375.38 g/mol
Exact Mass375.03
IUPAC Name7-aminonaphthalene-1,3-disulfonic acid;tetrahydrate
SMILESNc1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.O.O.O.O
InChIInChI=1S/C10H9NO6S2.4H2O/c11-7-2-1-6-3-8(18(12,13)14)5-10(9(6)4-7)19(15,16)17;;;;/h1-5H,11H2,(H,12,13,14)(H,15,16,17);4*1H2
InChIKeyFISTULJZNDQZAZ-UHFFFAOYSA-N
XLogP-2.38
TPSA260.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 5-2.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3,7-diaminonaphthalene-1-sulfonic acid
CID 18431403
6-amino-4-(2-hydroxyethylsulfonyl)naphthalene-2-sulfonic acid
CID 19914129
7-amino-3-(2-sulfooxyethylsulfonyl)naphthalene-1-sulfonic acid
CID 14670624
7-aminonaphthalene-1,3,5-trisulfonic acid;7-aminonaphthalene-1,3,6-trisulfonic acid
CID 88742909
7-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 14618435
7-amino-6-hydroxynaphthalene-1,3-disulfonic acid
CID 22616894
7-aminonaphthalene-1,3,5-trisulfonic acid;benzene-1,4-diamine;4-methylaniline
CID 142009083
CID 87753732
CID 87753732
6-amino-3-sulfonaphthalen-1-olate
CID 163421905
7-aminonaphthalene-1,3,5-trisulfonic acid;3-methylaniline
CID 159292475
2-aminobenzene-1,4-disulfonic acid;7-aminonaphthalene-1,3,5-trisulfonic acid
CID 88708500
6-amino-4-hydroxynaphthalene-2-sulfonamide
CID 22766301

Frequently Asked Questions

What is the IUPAC name of 7-aminonaphthalene-1,3-disulfonic acid;tetrahydrate?
The IUPAC name of 7-aminonaphthalene-1,3-disulfonic acid;tetrahydrate (CID 76962518) is 7-aminonaphthalene-1,3-disulfonic acid;tetrahydrate.
What is the SMILES notation for 7-aminonaphthalene-1,3-disulfonic acid;tetrahydrate?
The canonical SMILES for 7-aminonaphthalene-1,3-disulfonic acid;tetrahydrate is Nc1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.O.O.O.O.
What is the InChIKey of 7-aminonaphthalene-1,3-disulfonic acid;tetrahydrate?
The InChIKey is FISTULJZNDQZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO6S2.4H2O/c11-7-2-1-6-3-8(18(12,13)14)5-10(9(6)4-7)19(15,16)17;;;;/h1-5H,11H2,(H,12,13,14)(H,15,16,17);4*1H2.
What are the key properties of 7-aminonaphthalene-1,3-disulfonic acid;tetrahydrate?
7-aminonaphthalene-1,3-disulfonic acid;tetrahydrate has a molecular weight of 375.38 g/mol, XLogP of -2.38, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-aminonaphthalene-1,3-disulfonic acid;tetrahydrate is sourced from PubChem (CID 76962518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).