4-tert-butylsulfanylphthalic acid

C12H14O4S — CID 59058010

IUPAC4-tert-butylsulfanylphthalic acid
SMILESCC(C)(C)Sc1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C12H14O4S/c1-12(2,3)17-7-4-5-8(10(13)14)9(6-7)11(15)16/h4-6H,1-3H3,(H,13,14)(H,15,16)
InChIKeyJZNTXZOJZVQUSY-UHFFFAOYSA-N
MW254.31 g/mol
LogP2.97
Rot. Bonds3

About 4-tert-butylsulfanylphthalic acid

4-tert-butylsulfanylphthalic acid (PubChem CID 59058010) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 4-tert-butylsulfanylphthalic acid.

Molecular Properties

Compound Name4-tert-butylsulfanylphthalic acid
PubChem CID59058010
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name4-tert-butylsulfanylphthalic acid
SMILESCC(C)(C)Sc1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C12H14O4S/c1-12(2,3)17-7-4-5-8(10(13)14)9(6-7)11(15)16/h4-6H,1-3H3,(H,13,14)(H,15,16)
InChIKeyJZNTXZOJZVQUSY-UHFFFAOYSA-N
XLogP2.97
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butylsulfanyl-2-methylbenzoic acid
CID 81293487
4-tert-butylsulfanyl-2-chlorobenzoic acid
CID 62944763
4-[2-(3,4-dicarboxyphenyl)sulfanylethylsulfanyl]phthalic acid
CID 21273771
4-(3,4-dicarboxyphenyl)sulfanylphthalic acid;molecular hydrogen
CID 175195962
2-acetyl-4-(3-acetyl-4-carboxyphenyl)sulfanylbenzoic acid
CID 139637817
4-methylsulfanyl-2-propanoylbenzoic acid
CID 134649977
1,4-bis(tert-butylsulfanyl)benzene
CID 784937
2-methylsulfanyl-5-(trifluoromethylsulfanyl)benzoic acid
CID 177144720
5-ethylsulfanyl-2-methoxycarbonylbenzoic acid
CID 91876166
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
2-tert-butylsulfanyl-6-methylpyridine-3-carboxylic acid
CID 62701421
benzene-1,2,4,5-tetracarboxylic acid;lanthanum
CID 157172767

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfanylphthalic acid?
The IUPAC name of 4-tert-butylsulfanylphthalic acid (CID 59058010) is 4-tert-butylsulfanylphthalic acid.
What is the SMILES notation for 4-tert-butylsulfanylphthalic acid?
The canonical SMILES for 4-tert-butylsulfanylphthalic acid is CC(C)(C)Sc1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-tert-butylsulfanylphthalic acid?
The InChIKey is JZNTXZOJZVQUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-12(2,3)17-7-4-5-8(10(13)14)9(6-7)11(15)16/h4-6H,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 4-tert-butylsulfanylphthalic acid?
4-tert-butylsulfanylphthalic acid has a molecular weight of 254.31 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanylphthalic acid is sourced from PubChem (CID 59058010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).