4-(1-carboxypropan-2-ylsulfanyl)benzoic acid

C11H12O4S — CID 21236581

IUPAC4-(1-carboxypropan-2-ylsulfanyl)benzoic acid
SMILESCC(CC(=O)O)Sc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H12O4S/c1-7(6-10(12)13)16-9-4-2-8(3-5-9)11(14)15/h2-5,7H,6H2,1H3,(H,12,13)(H,14,15)
InChIKeySVCFSCRHKJFLIJ-UHFFFAOYSA-N
MW240.28 g/mol
LogP2.34
Rot. Bonds5

About 4-(1-carboxypropan-2-ylsulfanyl)benzoic acid

4-(1-carboxypropan-2-ylsulfanyl)benzoic acid (PubChem CID 21236581) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is 4-(1-carboxypropan-2-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name4-(1-carboxypropan-2-ylsulfanyl)benzoic acid
PubChem CID21236581
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Name4-(1-carboxypropan-2-ylsulfanyl)benzoic acid
SMILESCC(CC(=O)O)Sc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H12O4S/c1-7(6-10(12)13)16-9-4-2-8(3-5-9)11(14)15/h2-5,7H,6H2,1H3,(H,12,13)(H,14,15)
InChIKeySVCFSCRHKJFLIJ-UHFFFAOYSA-N
XLogP2.34
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-oxobutan-2-ylsulfanyl)benzoic acid
CID 82365754
4-(1-carboxy-3-methylbutyl)sulfanylbenzoic acid
CID 138533167
3-(4-cyano-3-methylphenyl)sulfanylbutanoic acid
CID 81273969
3-(4-amino-3-chlorophenyl)sulfanylbutanoic acid
CID 79146704
2,3-bis[(4-carboxyphenyl)sulfanyl]butanedioic acid
CID 21236602
4-(2-methylpropylsulfanyl)benzoic acid
CID 16793794
5-phenylsulfanylhexan-3-one
CID 11275800
ethane-1,1-diol;terephthalic acid
CID 68971815
3-[[4-(difluoromethylsulfanyl)benzoyl]amino]butanoic acid
CID 119221139
propanoic acid;terephthalic acid
CID 158352815
4-(2-methylbutylsulfanyl)benzoic acid
CID 62105841
methyl 3-phenylsulfanylbutanoate
CID 10750953

Frequently Asked Questions

What is the IUPAC name of 4-(1-carboxypropan-2-ylsulfanyl)benzoic acid?
The IUPAC name of 4-(1-carboxypropan-2-ylsulfanyl)benzoic acid (CID 21236581) is 4-(1-carboxypropan-2-ylsulfanyl)benzoic acid.
What is the SMILES notation for 4-(1-carboxypropan-2-ylsulfanyl)benzoic acid?
The canonical SMILES for 4-(1-carboxypropan-2-ylsulfanyl)benzoic acid is CC(CC(=O)O)Sc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(1-carboxypropan-2-ylsulfanyl)benzoic acid?
The InChIKey is SVCFSCRHKJFLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S/c1-7(6-10(12)13)16-9-4-2-8(3-5-9)11(14)15/h2-5,7H,6H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 4-(1-carboxypropan-2-ylsulfanyl)benzoic acid?
4-(1-carboxypropan-2-ylsulfanyl)benzoic acid has a molecular weight of 240.28 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-carboxypropan-2-ylsulfanyl)benzoic acid is sourced from PubChem (CID 21236581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).