(3-chloro-4-sulfanylphenyl) 4-propoxybenzoate

C16H15ClO3S — CID 173376248

IUPAC(3-chloro-4-sulfanylphenyl) 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(S)c(Cl)c2)cc1
InChIInChI=1S/C16H15ClO3S/c1-2-9-19-12-5-3-11(4-6-12)16(18)20-13-7-8-15(21)14(17)10-13/h3-8,10,21H,2,9H2,1H3
InChIKeyMNXBANRYGQAKIB-UHFFFAOYSA-N
MW322.81 g/mol
LogP4.64
Rot. Bonds5

About (3-chloro-4-sulfanylphenyl) 4-propoxybenzoate

(3-chloro-4-sulfanylphenyl) 4-propoxybenzoate (PubChem CID 173376248) has the molecular formula C16H15ClO3S and a molecular weight of 322.81 g/mol. Its IUPAC name is (3-chloro-4-sulfanylphenyl) 4-propoxybenzoate.

Molecular Properties

Compound Name(3-chloro-4-sulfanylphenyl) 4-propoxybenzoate
PubChem CID173376248
Molecular FormulaC16H15ClO3S
Molecular Weight322.81 g/mol
Exact Mass322.04
IUPAC Name(3-chloro-4-sulfanylphenyl) 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(S)c(Cl)c2)cc1
InChIInChI=1S/C16H15ClO3S/c1-2-9-19-12-5-3-11(4-6-12)16(18)20-13-7-8-15(21)14(17)10-13/h3-8,10,21H,2,9H2,1H3
InChIKeyMNXBANRYGQAKIB-UHFFFAOYSA-N
XLogP4.64
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.81
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3-chloro-4-sulfanylphenyl) 4-ethylbenzoate
CID 173376426
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
4-O-(3,4-dichlorophenyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730763
4-O-[4-chloro-3-[4-(4-tetradecoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-tetradecoxyphenyl) benzene-1,4-dicarboxylate
CID 102185339
[4-(4-acetyloxyphenoxy)carbonylphenyl] 4-propoxybenzoate
CID 58981515
(4-hydroxyphenyl) 4-propoxybenzoate
CID 22925850
4-O-[2,4-dichloro-5-[4-(4-octoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-octoxyphenyl) benzene-1,4-dicarboxylate
CID 101427828
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-sulfanylphenyl) 4-propoxybenzoate?
The IUPAC name of (3-chloro-4-sulfanylphenyl) 4-propoxybenzoate (CID 173376248) is (3-chloro-4-sulfanylphenyl) 4-propoxybenzoate.
What is the SMILES notation for (3-chloro-4-sulfanylphenyl) 4-propoxybenzoate?
The canonical SMILES for (3-chloro-4-sulfanylphenyl) 4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2ccc(S)c(Cl)c2)cc1.
What is the InChIKey of (3-chloro-4-sulfanylphenyl) 4-propoxybenzoate?
The InChIKey is MNXBANRYGQAKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO3S/c1-2-9-19-12-5-3-11(4-6-12)16(18)20-13-7-8-15(21)14(17)10-13/h3-8,10,21H,2,9H2,1H3.
What are the key properties of (3-chloro-4-sulfanylphenyl) 4-propoxybenzoate?
(3-chloro-4-sulfanylphenyl) 4-propoxybenzoate has a molecular weight of 322.81 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-sulfanylphenyl) 4-propoxybenzoate is sourced from PubChem (CID 173376248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).