4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid

C18H18O4S2 — CID 101056117

IUPAC4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid
SMILESO=C(O)c1ccc(SCCCCSc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H18O4S2/c19-17(20)13-3-7-15(8-4-13)23-11-1-2-12-24-16-9-5-14(6-10-16)18(21)22/h3-10H,1-2,11-12H2,(H,19,20)(H,21,22)
InChIKeyLBJZJWRIEKYNNI-UHFFFAOYSA-N
MW362.47 g/mol
LogP4.75
Rot. Bonds9

About 4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid

4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid (PubChem CID 101056117) has the molecular formula C18H18O4S2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid
PubChem CID101056117
Molecular FormulaC18H18O4S2
Molecular Weight362.47 g/mol
Exact Mass362.06
IUPAC Name4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid
SMILESO=C(O)c1ccc(SCCCCSc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H18O4S2/c19-17(20)13-3-7-15(8-4-13)23-11-1-2-12-24-16-9-5-14(6-10-16)18(21)22/h3-10H,1-2,11-12H2,(H,19,20)(H,21,22)
InChIKeyLBJZJWRIEKYNNI-UHFFFAOYSA-N
XLogP4.75
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-butylsulfanylphenyl)benzoic acid
CID 70387556
4-(3-phenylpropylsulfanyl)benzoic acid
CID 22487003
4-(2-aminoethylsulfanyl)benzoic acid;hydrochloride
CID 174768545
4-(7-carboxy-6-hydroxyheptyl)sulfanylbenzoic acid
CID 22141965
4-(4-diethoxyphosphorylbutylsulfanyl)benzoic acid
CID 101037016
4-[3-(4-fluorophenyl)sulfanylpropoxy]benzoic acid
CID 63099439
4-[4-(diethylamino)-4-oxobutyl]sulfanylbenzoic acid
CID 43169843
4-(2-methylsulfonylethylsulfanyl)benzoic acid
CID 60917284
4-(2-acetamidoethylsulfanyl)benzoic acid
CID 43352424
4-[4-(3-hydroxypropylsulfanyl)phenyl]-4-oxobutanoic acid
CID 82165392
4-(2-tert-butylsulfonylethylsulfanyl)benzoic acid
CID 106721836
4-(2-phenylsulfanylethyl)benzoic acid
CID 22986814

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid?
The IUPAC name of 4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid (CID 101056117) is 4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid.
What is the SMILES notation for 4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid?
The canonical SMILES for 4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid is O=C(O)c1ccc(SCCCCSc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid?
The InChIKey is LBJZJWRIEKYNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4S2/c19-17(20)13-3-7-15(8-4-13)23-11-1-2-12-24-16-9-5-14(6-10-16)18(21)22/h3-10H,1-2,11-12H2,(H,19,20)(H,21,22).
What are the key properties of 4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid?
4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid has a molecular weight of 362.47 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid is sourced from PubChem (CID 101056117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).