3-[4-(carboxymethyl)-7-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid

C15H18O7S — CID 139594807

IUPAC3-[4-(carboxymethyl)-7-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid
SMILESO=C(O)CCC1CCC(CC(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C15H18O7S/c16-14(17)6-3-9-1-2-10(7-15(18)19)12-5-4-11(8-13(9)12)23(20,21)22/h4-5,8-10H,1-3,6-7H2,(H,16,17)(H,18,19)(H,20,21,22)
InChIKeyDTPSWYPGRJLURN-UHFFFAOYSA-N
MW342.37 g/mol
LogP2.23
Rot. Bonds6

About 3-[4-(carboxymethyl)-7-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid

3-[4-(carboxymethyl)-7-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid (PubChem CID 139594807) has the molecular formula C15H18O7S and a molecular weight of 342.37 g/mol. Its IUPAC name is 3-[4-(carboxymethyl)-7-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(carboxymethyl)-7-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid
PubChem CID139594807
Molecular FormulaC15H18O7S
Molecular Weight342.37 g/mol
Exact Mass342.08
IUPAC Name3-[4-(carboxymethyl)-7-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid
SMILESO=C(O)CCC1CCC(CC(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C15H18O7S/c16-14(17)6-3-9-1-2-10(7-15(18)19)12-5-4-11(8-13(9)12)23(20,21)22/h4-5,8-10H,1-3,6-7H2,(H,16,17)(H,18,19)(H,20,21,22)
InChIKeyDTPSWYPGRJLURN-UHFFFAOYSA-N
XLogP2.23
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.23
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 3-[4-(carboxymethyl)-7-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid?
The IUPAC name of 3-[4-(carboxymethyl)-7-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid (CID 139594807) is 3-[4-(carboxymethyl)-7-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(carboxymethyl)-7-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(carboxymethyl)-7-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid is O=C(O)CCC1CCC(CC(=O)O)c2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 3-[4-(carboxymethyl)-7-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid?
The InChIKey is DTPSWYPGRJLURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O7S/c16-14(17)6-3-9-1-2-10(7-15(18)19)12-5-4-11(8-13(9)12)23(20,21)22/h4-5,8-10H,1-3,6-7H2,(H,16,17)(H,18,19)(H,20,21,22).
What are the key properties of 3-[4-(carboxymethyl)-7-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid?
3-[4-(carboxymethyl)-7-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid has a molecular weight of 342.37 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(carboxymethyl)-7-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid is sourced from PubChem (CID 139594807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).