5-chlorosulfonyl-2-hexadecoxybenzoic acid

C23H37ClO5S — CID 3482397

IUPAC5-chlorosulfonyl-2-hexadecoxybenzoic acid
SMILESCCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)Cl)cc1C(=O)O
InChIInChI=1S/C23H37ClO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-29-22-17-16-20(30(24,27)28)19-21(22)23(25)26/h16-17,19H,2-15,18H2,1H3,(H,25,26)
InChIKeySAXDIJQWPPGCRJ-UHFFFAOYSA-N
MW461.06 g/mol
LogP7.17
Rot. Bonds18

About 5-chlorosulfonyl-2-hexadecoxybenzoic acid

5-chlorosulfonyl-2-hexadecoxybenzoic acid (PubChem CID 3482397) has the molecular formula C23H37ClO5S and a molecular weight of 461.06 g/mol. Its IUPAC name is 5-chlorosulfonyl-2-hexadecoxybenzoic acid.

Molecular Properties

Compound Name5-chlorosulfonyl-2-hexadecoxybenzoic acid
PubChem CID3482397
Molecular FormulaC23H37ClO5S
Molecular Weight461.06 g/mol
Exact Mass460.21
IUPAC Name5-chlorosulfonyl-2-hexadecoxybenzoic acid
SMILESCCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)Cl)cc1C(=O)O
InChIInChI=1S/C23H37ClO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-29-22-17-16-20(30(24,27)28)19-21(22)23(25)26/h16-17,19H,2-15,18H2,1H3,(H,25,26)
InChIKeySAXDIJQWPPGCRJ-UHFFFAOYSA-N
XLogP7.17
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.06
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chlorosulfonyl-2-hexadecoxybenzoic acid?
The IUPAC name of 5-chlorosulfonyl-2-hexadecoxybenzoic acid (CID 3482397) is 5-chlorosulfonyl-2-hexadecoxybenzoic acid.
What is the SMILES notation for 5-chlorosulfonyl-2-hexadecoxybenzoic acid?
The canonical SMILES for 5-chlorosulfonyl-2-hexadecoxybenzoic acid is CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)Cl)cc1C(=O)O.
What is the InChIKey of 5-chlorosulfonyl-2-hexadecoxybenzoic acid?
The InChIKey is SAXDIJQWPPGCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37ClO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-29-22-17-16-20(30(24,27)28)19-21(22)23(25)26/h16-17,19H,2-15,18H2,1H3,(H,25,26).
What are the key properties of 5-chlorosulfonyl-2-hexadecoxybenzoic acid?
5-chlorosulfonyl-2-hexadecoxybenzoic acid has a molecular weight of 461.06 g/mol, XLogP of 7.17, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorosulfonyl-2-hexadecoxybenzoic acid is sourced from PubChem (CID 3482397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).