2-(4-ethyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid

C14H18O5S — CID 139597058

IUPAC2-(4-ethyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
SMILESCCC1CCC(CC(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C14H18O5S/c1-2-9-3-4-10(7-14(15)16)12-6-5-11(8-13(9)12)20(17,18)19/h5-6,8-10H,2-4,7H2,1H3,(H,15,16)(H,17,18,19)
InChIKeySFYYMRZZQXITOX-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.78
Rot. Bonds4

About 2-(4-ethyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid

2-(4-ethyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid (PubChem CID 139597058) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-(4-ethyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-ethyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
PubChem CID139597058
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name2-(4-ethyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
SMILESCCC1CCC(CC(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C14H18O5S/c1-2-9-3-4-10(7-14(15)16)12-6-5-11(8-13(9)12)20(17,18)19/h5-6,8-10H,2-4,7H2,1H3,(H,15,16)(H,17,18,19)
InChIKeySFYYMRZZQXITOX-UHFFFAOYSA-N
XLogP2.78
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid?
The IUPAC name of 2-(4-ethyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid (CID 139597058) is 2-(4-ethyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid.
What is the SMILES notation for 2-(4-ethyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid?
The canonical SMILES for 2-(4-ethyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid is CCC1CCC(CC(=O)O)c2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 2-(4-ethyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid?
The InChIKey is SFYYMRZZQXITOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-2-9-3-4-10(7-14(15)16)12-6-5-11(8-13(9)12)20(17,18)19/h5-6,8-10H,2-4,7H2,1H3,(H,15,16)(H,17,18,19).
What are the key properties of 2-(4-ethyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid?
2-(4-ethyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid has a molecular weight of 298.36 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid is sourced from PubChem (CID 139597058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).