3-amino-4-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid

C10H19NO4S — CID 45357317

IUPAC3-amino-4-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid
SMILESNC1CC(S(=O)(=O)O)C2CCCCC2C1O
InChIInChI=1S/C10H19NO4S/c11-8-5-9(16(13,14)15)6-3-1-2-4-7(6)10(8)12/h6-10,12H,1-5,11H2,(H,13,14,15)
InChIKeyYXCMEZXASDZXGG-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.14
Rot. Bonds1

About 3-amino-4-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid

3-amino-4-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid (PubChem CID 45357317) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 3-amino-4-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-4-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid
PubChem CID45357317
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name3-amino-4-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid
SMILESNC1CC(S(=O)(=O)O)C2CCCCC2C1O
InChIInChI=1S/C10H19NO4S/c11-8-5-9(16(13,14)15)6-3-1-2-4-7(6)10(8)12/h6-10,12H,1-5,11H2,(H,13,14,15)
InChIKeyYXCMEZXASDZXGG-UHFFFAOYSA-N
XLogP0.14
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid
CID 89385600
8-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3,6-trisulfonic acid
CID 57210909
(1R,5S)-bicyclo[3.2.0]heptane-6,7-diol
CID 22814734
cyclopentanesulfonic acid
CID 15707015
cis-(4S,6R)-4,6-diaminocyclohexane-1,2,3-triol
CID 25245099
(1R,3R,4R,6R)-4,6-diaminocyclohexane-1,2,3-triol
CID 6102588
(1S,3R,4R,6R)-4,6-diaminocyclohexane-1,2,3-triol
CID 98290063
(3S,4S)-4-amino-1,1-dioxothiolane-3-sulfonic acid
CID 134811451
2-formylcyclopentane-1-sulfonic acid
CID 175442125
2-methylcyclopropane-1-sulfonic acid
CID 174740813
2-(trimethyl-λ4-sulfanyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-ol
CID 147669338
2-sulfooxycyclohexane-1-sulfonic acid
CID 23372317

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid?
The IUPAC name of 3-amino-4-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid (CID 45357317) is 3-amino-4-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid.
What is the SMILES notation for 3-amino-4-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid?
The canonical SMILES for 3-amino-4-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid is NC1CC(S(=O)(=O)O)C2CCCCC2C1O.
What is the InChIKey of 3-amino-4-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid?
The InChIKey is YXCMEZXASDZXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c11-8-5-9(16(13,14)15)6-3-1-2-4-7(6)10(8)12/h6-10,12H,1-5,11H2,(H,13,14,15).
What are the key properties of 3-amino-4-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid?
3-amino-4-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid has a molecular weight of 249.33 g/mol, XLogP of 0.14, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid is sourced from PubChem (CID 45357317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).