4-(4-methyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)butanoic acid

C15H20O5S — CID 139595212

IUPAC4-(4-methyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)butanoic acid
SMILESCC1CCC(CCCC(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C15H20O5S/c1-10-5-6-11(3-2-4-15(16)17)13-8-7-12(9-14(10)13)21(18,19)20/h7-11H,2-6H2,1H3,(H,16,17)(H,18,19,20)
InChIKeyHFAMWNAXSCOTRZ-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.17
Rot. Bonds5

About 4-(4-methyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)butanoic acid

4-(4-methyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)butanoic acid (PubChem CID 139595212) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-(4-methyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-methyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)butanoic acid
PubChem CID139595212
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Name4-(4-methyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)butanoic acid
SMILESCC1CCC(CCCC(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C15H20O5S/c1-10-5-6-11(3-2-4-15(16)17)13-8-7-12(9-14(10)13)21(18,19)20/h7-11H,2-6H2,1H3,(H,16,17)(H,18,19,20)
InChIKeyHFAMWNAXSCOTRZ-UHFFFAOYSA-N
XLogP3.17
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.17
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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Related Compounds

Ecabet sodium
CID 23663982
Ecabet
CID 65781
2-(6-Methylsulfonylnaphthalen-2-yl)propanoic acid
CID 129056875
Ecabet (sodium)
CID 72187528
3-[4-[(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]propanoic acid
CID 121472069
Calcium 12-sulfonatoabieta-8(14),9(11),12-trien-18-oate
CID 3070412
7-Isopropyl-1,4a-dimethyl-6-sulfo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 495574
2-[4-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalene-2-sulfonyl)phenyl]acetic acid
CID 117911715
2-[3-[(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]acetic acid
CID 121472081
8-(4-Sulfophenyl)nonanoic acid
CID 102066155
C3-Sulfophenyl alkyl dicarboxylic acid
CID 14921177
C11-Sulfophenyl alkyl carboxylic acid
CID 101056938

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)butanoic acid?
The IUPAC name of 4-(4-methyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)butanoic acid (CID 139595212) is 4-(4-methyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)butanoic acid.
What is the SMILES notation for 4-(4-methyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)butanoic acid?
The canonical SMILES for 4-(4-methyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)butanoic acid is CC1CCC(CCCC(=O)O)c2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 4-(4-methyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)butanoic acid?
The InChIKey is HFAMWNAXSCOTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S/c1-10-5-6-11(3-2-4-15(16)17)13-8-7-12(9-14(10)13)21(18,19)20/h7-11H,2-6H2,1H3,(H,16,17)(H,18,19,20).
What are the key properties of 4-(4-methyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)butanoic acid?
4-(4-methyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)butanoic acid has a molecular weight of 312.39 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)butanoic acid is sourced from PubChem (CID 139595212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).