2-[4-(carboxymethyl)-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid

C14H16O7S — CID 139594734

IUPAC2-[4-(carboxymethyl)-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
SMILESO=C(O)CC1CCC(CC(=O)O)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C14H16O7S/c15-13(16)5-8-1-2-9(6-14(17)18)12-7-10(22(19,20)21)3-4-11(8)12/h3-4,7-9H,1-2,5-6H2,(H,15,16)(H,17,18)(H,19,20,21)
InChIKeyDJKOSZSOIYIRRS-UHFFFAOYSA-N
MW328.34 g/mol
LogP1.84
Rot. Bonds5

About 2-[4-(carboxymethyl)-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid

2-[4-(carboxymethyl)-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid (PubChem CID 139594734) has the molecular formula C14H16O7S and a molecular weight of 328.34 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
PubChem CID139594734
Molecular FormulaC14H16O7S
Molecular Weight328.34 g/mol
Exact Mass328.06
IUPAC Name2-[4-(carboxymethyl)-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
SMILESO=C(O)CC1CCC(CC(=O)O)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C14H16O7S/c15-13(16)5-8-1-2-9(6-14(17)18)12-7-10(22(19,20)21)3-4-11(8)12/h3-4,7-9H,1-2,5-6H2,(H,15,16)(H,17,18)(H,19,20,21)
InChIKeyDJKOSZSOIYIRRS-UHFFFAOYSA-N
XLogP1.84
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 51.84
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid (CID 139594734) is 2-[4-(carboxymethyl)-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid is O=C(O)CC1CCC(CC(=O)O)c2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 2-[4-(carboxymethyl)-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
The InChIKey is DJKOSZSOIYIRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O7S/c15-13(16)5-8-1-2-9(6-14(17)18)12-7-10(22(19,20)21)3-4-11(8)12/h3-4,7-9H,1-2,5-6H2,(H,15,16)(H,17,18)(H,19,20,21).
What are the key properties of 2-[4-(carboxymethyl)-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
2-[4-(carboxymethyl)-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid has a molecular weight of 328.34 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid is sourced from PubChem (CID 139594734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).