4-(2-chlorophenyl)sulfanylbutanoic acid;4-(3-chlorophenyl)sulfanylbutanoic acid;4-(4-chlorophenyl)sulfanylbutanoic acid;6-(3-chlorophenyl)sulfanylhexanoic acid;8-(2-chlorophenyl)sulfanyloctanoic acid;8-(4-chlorophenyl)sulfanyloctanoic acid;6-(4-hydroxyphenyl)sulfanylhexanoic acid

C82H102Cl6O15S7 — CID 162135825

IUPAC4-(2-chlorophenyl)sulfanylbutanoic acid;4-(3-chlorophenyl)sulfanylbutanoic acid;4-(4-chlorophenyl)sulfanylbutanoic acid;6-(3-chlorophenyl)sulfanylhexanoic acid;8-(2-chlorophenyl)sulfanyloctanoic acid;8-(4-chlorophenyl)sulfanyloctanoic acid;6-(4-hydroxyphenyl)sulfanylhexanoic acid
SMILESO=C(O)CCCCCCCSc1ccc(Cl)cc1.O=C(O)CCCCCCCSc1ccccc1Cl.O=C(O)CCCCCSc1ccc(O)cc1.O=C(O)CCCCCSc1cccc(Cl)c1.O=C(O)CCCSc1ccc(Cl)cc1.O=C(O)CCCSc1cccc(Cl)c1.O=C(O)CCCSc1ccccc1Cl
InChIInChI=1S/2C14H19ClO2S.C12H15ClO2S.C12H16O3S.3C10H11ClO2S/c15-12-8-5-6-9-13(12)18-11-7-3-1-2-4-10-14(16)17;15-12-7-9-13(10-8-12)18-11-5-3-1-2-4-6-14(16)17;13-10-5-4-6-11(9-10)16-8-3-1-2-7-12(14)15;13-10-5-7-11(8-6-10)16-9-3-1-2-4-12(14)15;11-8-3-1-4-9(7-8)14-6-2-5-10(12)13;11-8-3-5-9(6-4-8)14-7-1-2-10(12)13;11-8-4-1-2-5-9(8)14-7-3-6-10(12)13/h5-6,8-9H,1-4,7,10-11H2,(H,16,17);7-10H,1-6,11H2,(H,16,17);4-6,9H,1-3,7-8H2,(H,14,15);5-8,13H,1-4,9H2,(H,14,15);1,3-4,7H,2,5-6H2,(H,12,13);3-6H,1-2,7H2,(H,12,13);1-2,4-5H,3,6-7H2,(H,12,13)
InChIKeyZJGPFZYRELTEJC-UHFFFAOYSA-N
MW1764.89 g/mol
LogP26.81
Rot. Bonds47

About 4-(2-chlorophenyl)sulfanylbutanoic acid;4-(3-chlorophenyl)sulfanylbutanoic acid;4-(4-chlorophenyl)sulfanylbutanoic acid;6-(3-chlorophenyl)sulfanylhexanoic acid;8-(2-chlorophenyl)sulfanyloctanoic acid;8-(4-chlorophenyl)sulfanyloctanoic acid;6-(4-hydroxyphenyl)sulfanylhexanoic acid

4-(2-chlorophenyl)sulfanylbutanoic acid;4-(3-chlorophenyl)sulfanylbutanoic acid;4-(4-chlorophenyl)sulfanylbutanoic acid;6-(3-chlorophenyl)sulfanylhexanoic acid;8-(2-chlorophenyl)sulfanyloctanoic acid;8-(4-chlorophenyl)sulfanyloctanoic acid;6-(4-hydroxyphenyl)sulfanylhexanoic acid (PubChem CID 162135825) has the molecular formula C82H102Cl6O15S7 and a molecular weight of 1764.89 g/mol. Its IUPAC name is 4-(2-chlorophenyl)sulfanylbutanoic acid;4-(3-chlorophenyl)sulfanylbutanoic acid;4-(4-chlorophenyl)sulfanylbutanoic acid;6-(3-chlorophenyl)sulfanylhexanoic acid;8-(2-chlorophenyl)sulfanyloctanoic acid;8-(4-chlorophenyl)sulfanyloctanoic acid;6-(4-hydroxyphenyl)sulfanylhexanoic acid.

Molecular Properties

Compound Name4-(2-chlorophenyl)sulfanylbutanoic acid;4-(3-chlorophenyl)sulfanylbutanoic acid;4-(4-chlorophenyl)sulfanylbutanoic acid;6-(3-chlorophenyl)sulfanylhexanoic acid;8-(2-chlorophenyl)sulfanyloctanoic acid;8-(4-chlorophenyl)sulfanyloctanoic acid;6-(4-hydroxyphenyl)sulfanylhexanoic acid
PubChem CID162135825
Molecular FormulaC82H102Cl6O15S7
Molecular Weight1764.89 g/mol
Exact Mass1760.34
IUPAC Name4-(2-chlorophenyl)sulfanylbutanoic acid;4-(3-chlorophenyl)sulfanylbutanoic acid;4-(4-chlorophenyl)sulfanylbutanoic acid;6-(3-chlorophenyl)sulfanylhexanoic acid;8-(2-chlorophenyl)sulfanyloctanoic acid;8-(4-chlorophenyl)sulfanyloctanoic acid;6-(4-hydroxyphenyl)sulfanylhexanoic acid
SMILESO=C(O)CCCCCCCSc1ccc(Cl)cc1.O=C(O)CCCCCCCSc1ccccc1Cl.O=C(O)CCCCCSc1ccc(O)cc1.O=C(O)CCCCCSc1cccc(Cl)c1.O=C(O)CCCSc1ccc(Cl)cc1.O=C(O)CCCSc1cccc(Cl)c1.O=C(O)CCCSc1ccccc1Cl
InChIInChI=1S/2C14H19ClO2S.C12H15ClO2S.C12H16O3S.3C10H11ClO2S/c15-12-8-5-6-9-13(12)18-11-7-3-1-2-4-10-14(16)17;15-12-7-9-13(10-8-12)18-11-5-3-1-2-4-6-14(16)17;13-10-5-4-6-11(9-10)16-8-3-1-2-7-12(14)15;13-10-5-7-11(8-6-10)16-9-3-1-2-4-12(14)15;11-8-3-1-4-9(7-8)14-6-2-5-10(12)13;11-8-3-5-9(6-4-8)14-7-1-2-10(12)13;11-8-4-1-2-5-9(8)14-7-3-6-10(12)13/h5-6,8-9H,1-4,7,10-11H2,(H,16,17);7-10H,1-6,11H2,(H,16,17);4-6,9H,1-3,7-8H2,(H,14,15);5-8,13H,1-4,9H2,(H,14,15);1,3-4,7H,2,5-6H2,(H,12,13);3-6H,1-2,7H2,(H,12,13);1-2,4-5H,3,6-7H2,(H,12,13)
InChIKeyZJGPFZYRELTEJC-UHFFFAOYSA-N
XLogP26.81
TPSA281.33 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds47
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001764.89
LogP ≤ 526.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-(2-chlorophenyl)sulfanylbutanoic acid;4-(3-chlorophenyl)sulfanylbutanoic acid;4-(4-chlorophenyl)sulfanylbutanoic acid;6-(3-chlorophenyl)sulfanylhexanoic acid;8-(2-chlorophenyl)sulfanyloctanoic acid;8-(4-chlorophenyl)sulfanyloctanoic acid;6-(4-hydroxyphenyl)sulfanylhexanoic acid with MolForge

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Related Compounds

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CID 4109674
10-[2-(3-carboxypropylsulfanyl)phenyl]sulfanyldecanoic acid
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17-[2-(3-carboxypropylsulfanyl)phenyl]sulfanylheptadecanoic acid
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6-(3-chlorophenyl)sulfanyl-N-(3-hydroxyphenyl)hexanamide
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4-(4-methoxyphenyl)sulfanylbutanoic acid;10-(3-methoxyphenyl)sulfanyldecanoic acid;7-(2-methoxyphenyl)sulfanylheptanoic acid;6-(4-methoxyphenyl)sulfanylhexanoic acid;5-(2-methoxyphenyl)sulfanylpentanoic acid;5-(4-methoxyphenyl)sulfanylpentanoic acid;3-(4-methoxyphenyl)sulfanylpropanoic acid
CID 159319710
5-(2-chlorophenyl)sulfanylpentanoyl chloride
CID 117058638
4-(2-chlorophenyl)sulfanylbutanoyl chloride
CID 82041889
6-(2-chlorophenyl)sulfanyl-N-hydroxyhexanamide
CID 74763669
4-(4-chlorophenyl)sulfanyl-1-phenylbutan-1-one
CID 43413037
N-(3-aminophenyl)-6-(3-chlorophenyl)sulfanylhexanamide
CID 129189700
17-[2-(3-carboxypropoxy)phenyl]sulfanylheptadecanoic acid
CID 18795828
9-[2-(3-carboxypropoxy)phenyl]sulfanylnonanoic acid
CID 18795778

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)sulfanylbutanoic acid;4-(3-chlorophenyl)sulfanylbutanoic acid;4-(4-chlorophenyl)sulfanylbutanoic acid;6-(3-chlorophenyl)sulfanylhexanoic acid;8-(2-chlorophenyl)sulfanyloctanoic acid;8-(4-chlorophenyl)sulfanyloctanoic acid;6-(4-hydroxyphenyl)sulfanylhexanoic acid?
The IUPAC name of 4-(2-chlorophenyl)sulfanylbutanoic acid;4-(3-chlorophenyl)sulfanylbutanoic acid;4-(4-chlorophenyl)sulfanylbutanoic acid;6-(3-chlorophenyl)sulfanylhexanoic acid;8-(2-chlorophenyl)sulfanyloctanoic acid;8-(4-chlorophenyl)sulfanyloctanoic acid;6-(4-hydroxyphenyl)sulfanylhexanoic acid (CID 162135825) is 4-(2-chlorophenyl)sulfanylbutanoic acid;4-(3-chlorophenyl)sulfanylbutanoic acid;4-(4-chlorophenyl)sulfanylbutanoic acid;6-(3-chlorophenyl)sulfanylhexanoic acid;8-(2-chlorophenyl)sulfanyloctanoic acid;8-(4-chlorophenyl)sulfanyloctanoic acid;6-(4-hydroxyphenyl)sulfanylhexanoic acid.
What is the SMILES notation for 4-(2-chlorophenyl)sulfanylbutanoic acid;4-(3-chlorophenyl)sulfanylbutanoic acid;4-(4-chlorophenyl)sulfanylbutanoic acid;6-(3-chlorophenyl)sulfanylhexanoic acid;8-(2-chlorophenyl)sulfanyloctanoic acid;8-(4-chlorophenyl)sulfanyloctanoic acid;6-(4-hydroxyphenyl)sulfanylhexanoic acid?
The canonical SMILES for 4-(2-chlorophenyl)sulfanylbutanoic acid;4-(3-chlorophenyl)sulfanylbutanoic acid;4-(4-chlorophenyl)sulfanylbutanoic acid;6-(3-chlorophenyl)sulfanylhexanoic acid;8-(2-chlorophenyl)sulfanyloctanoic acid;8-(4-chlorophenyl)sulfanyloctanoic acid;6-(4-hydroxyphenyl)sulfanylhexanoic acid is O=C(O)CCCCCCCSc1ccc(Cl)cc1.O=C(O)CCCCCCCSc1ccccc1Cl.O=C(O)CCCCCSc1ccc(O)cc1.O=C(O)CCCCCSc1cccc(Cl)c1.O=C(O)CCCSc1ccc(Cl)cc1.O=C(O)CCCSc1cccc(Cl)c1.O=C(O)CCCSc1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)sulfanylbutanoic acid;4-(3-chlorophenyl)sulfanylbutanoic acid;4-(4-chlorophenyl)sulfanylbutanoic acid;6-(3-chlorophenyl)sulfanylhexanoic acid;8-(2-chlorophenyl)sulfanyloctanoic acid;8-(4-chlorophenyl)sulfanyloctanoic acid;6-(4-hydroxyphenyl)sulfanylhexanoic acid?
The InChIKey is ZJGPFZYRELTEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H19ClO2S.C12H15ClO2S.C12H16O3S.3C10H11ClO2S/c15-12-8-5-6-9-13(12)18-11-7-3-1-2-4-10-14(16)17;15-12-7-9-13(10-8-12)18-11-5-3-1-2-4-6-14(16)17;13-10-5-4-6-11(9-10)16-8-3-1-2-7-12(14)15;13-10-5-7-11(8-6-10)16-9-3-1-2-4-12(14)15;11-8-3-1-4-9(7-8)14-6-2-5-10(12)13;11-8-3-5-9(6-4-8)14-7-1-2-10(12)13;11-8-4-1-2-5-9(8)14-7-3-6-10(12)13/h5-6,8-9H,1-4,7,10-11H2,(H,16,17);7-10H,1-6,11H2,(H,16,17);4-6,9H,1-3,7-8H2,(H,14,15);5-8,13H,1-4,9H2,(H,14,15);1,3-4,7H,2,5-6H2,(H,12,13);3-6H,1-2,7H2,(H,12,13);1-2,4-5H,3,6-7H2,(H,12,13).
What are the key properties of 4-(2-chlorophenyl)sulfanylbutanoic acid;4-(3-chlorophenyl)sulfanylbutanoic acid;4-(4-chlorophenyl)sulfanylbutanoic acid;6-(3-chlorophenyl)sulfanylhexanoic acid;8-(2-chlorophenyl)sulfanyloctanoic acid;8-(4-chlorophenyl)sulfanyloctanoic acid;6-(4-hydroxyphenyl)sulfanylhexanoic acid?
4-(2-chlorophenyl)sulfanylbutanoic acid;4-(3-chlorophenyl)sulfanylbutanoic acid;4-(4-chlorophenyl)sulfanylbutanoic acid;6-(3-chlorophenyl)sulfanylhexanoic acid;8-(2-chlorophenyl)sulfanyloctanoic acid;8-(4-chlorophenyl)sulfanyloctanoic acid;6-(4-hydroxyphenyl)sulfanylhexanoic acid has a molecular weight of 1764.89 g/mol, XLogP of 26.81, 47 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)sulfanylbutanoic acid;4-(3-chlorophenyl)sulfanylbutanoic acid;4-(4-chlorophenyl)sulfanylbutanoic acid;6-(3-chlorophenyl)sulfanylhexanoic acid;8-(2-chlorophenyl)sulfanyloctanoic acid;8-(4-chlorophenyl)sulfanyloctanoic acid;6-(4-hydroxyphenyl)sulfanylhexanoic acid is sourced from PubChem (CID 162135825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).