6-amino-4-(2-hydroxyethylsulfonyl)naphthalene-2-sulfonic acid

C12H13NO6S2 — CID 19914129

IUPAC6-amino-4-(2-hydroxyethylsulfonyl)naphthalene-2-sulfonic acid
SMILESNc1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)CCO)c2c1
InChIInChI=1S/C12H13NO6S2/c13-9-2-1-8-5-10(21(17,18)19)7-12(11(8)6-9)20(15,16)4-3-14/h1-2,5-7,14H,3-4,13H2,(H,17,18,19)
InChIKeySKYRHROLNDJNHX-UHFFFAOYSA-N
MW331.37 g/mol
LogP0.43
Rot. Bonds4

About 6-amino-4-(2-hydroxyethylsulfonyl)naphthalene-2-sulfonic acid

6-amino-4-(2-hydroxyethylsulfonyl)naphthalene-2-sulfonic acid (PubChem CID 19914129) has the molecular formula C12H13NO6S2 and a molecular weight of 331.37 g/mol. Its IUPAC name is 6-amino-4-(2-hydroxyethylsulfonyl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name6-amino-4-(2-hydroxyethylsulfonyl)naphthalene-2-sulfonic acid
PubChem CID19914129
Molecular FormulaC12H13NO6S2
Molecular Weight331.37 g/mol
Exact Mass331.02
IUPAC Name6-amino-4-(2-hydroxyethylsulfonyl)naphthalene-2-sulfonic acid
SMILESNc1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)CCO)c2c1
InChIInChI=1S/C12H13NO6S2/c13-9-2-1-8-5-10(21(17,18)19)7-12(11(8)6-9)20(15,16)4-3-14/h1-2,5-7,14H,3-4,13H2,(H,17,18,19)
InChIKeySKYRHROLNDJNHX-UHFFFAOYSA-N
XLogP0.43
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.43
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

7-aminonaphthalene-1,3-disulfonic acid;tetrahydrate
CID 76962518
7-amino-3-(2-sulfooxyethylsulfonyl)naphthalene-1-sulfonic acid
CID 14670624
7-[4-amino-2-(2-sulfoethylsulfonyl)anilino]-3-(2-hydroxyethylsulfonyl)naphthalene-1-sulfonic acid
CID 19868161
3,7-diaminonaphthalene-1-sulfonic acid
CID 18431403
CID 87753732
CID 87753732
7-aminonaphthalene-1,3,5-trisulfonic acid;7-aminonaphthalene-1,3,6-trisulfonic acid
CID 88742909
3-aminonaphthalene-2,7-disulfonic acid;6-aminonaphthalene-1-sulfonic acid;6-aminonaphthalene-2-sulfonic acid;7-aminonaphthalene-1-sulfonic acid;7-aminonaphthalene-2-sulfonic acid
CID 162118407
7-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 14618435
7-amino-6-hydroxynaphthalene-1,3-disulfonic acid
CID 22616894
6-amino-3-sulfonaphthalen-1-olate
CID 163421905
7-aminonaphthalene-1,3,5-trisulfonic acid;benzene-1,4-diamine;4-methylaniline
CID 142009083
6-amino-4-hydroxynaphthalene-2-sulfonamide
CID 22766301

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(2-hydroxyethylsulfonyl)naphthalene-2-sulfonic acid?
The IUPAC name of 6-amino-4-(2-hydroxyethylsulfonyl)naphthalene-2-sulfonic acid (CID 19914129) is 6-amino-4-(2-hydroxyethylsulfonyl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 6-amino-4-(2-hydroxyethylsulfonyl)naphthalene-2-sulfonic acid?
The canonical SMILES for 6-amino-4-(2-hydroxyethylsulfonyl)naphthalene-2-sulfonic acid is Nc1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)CCO)c2c1.
What is the InChIKey of 6-amino-4-(2-hydroxyethylsulfonyl)naphthalene-2-sulfonic acid?
The InChIKey is SKYRHROLNDJNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6S2/c13-9-2-1-8-5-10(21(17,18)19)7-12(11(8)6-9)20(15,16)4-3-14/h1-2,5-7,14H,3-4,13H2,(H,17,18,19).
What are the key properties of 6-amino-4-(2-hydroxyethylsulfonyl)naphthalene-2-sulfonic acid?
6-amino-4-(2-hydroxyethylsulfonyl)naphthalene-2-sulfonic acid has a molecular weight of 331.37 g/mol, XLogP of 0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(2-hydroxyethylsulfonyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 19914129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).