2-cyclopentyl-1-[4-(3-phenylmethoxypropylsulfonyl)phenyl]cyclopropane-1-carboxylic acid

C25H30O5S — CID 67084566

IUPAC2-cyclopentyl-1-[4-(3-phenylmethoxypropylsulfonyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(S(=O)(=O)CCCOCc3ccccc3)cc2)CC1C1CCCC1
InChIInChI=1S/C25H30O5S/c26-24(27)25(17-23(25)20-9-4-5-10-20)21-11-13-22(14-12-21)31(28,29)16-6-15-30-18-19-7-2-1-3-8-19/h1-3,7-8,11-14,20,23H,4-6,9-10,15-18H2,(H,26,27)
InChIKeySXHXLVXUNSUPRM-UHFFFAOYSA-N
MW442.58 g/mol
LogP4.60
Rot. Bonds10

About 2-cyclopentyl-1-[4-(3-phenylmethoxypropylsulfonyl)phenyl]cyclopropane-1-carboxylic acid

2-cyclopentyl-1-[4-(3-phenylmethoxypropylsulfonyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 67084566) has the molecular formula C25H30O5S and a molecular weight of 442.58 g/mol. Its IUPAC name is 2-cyclopentyl-1-[4-(3-phenylmethoxypropylsulfonyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-cyclopentyl-1-[4-(3-phenylmethoxypropylsulfonyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID67084566
Molecular FormulaC25H30O5S
Molecular Weight442.58 g/mol
Exact Mass442.18
IUPAC Name2-cyclopentyl-1-[4-(3-phenylmethoxypropylsulfonyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(S(=O)(=O)CCCOCc3ccccc3)cc2)CC1C1CCCC1
InChIInChI=1S/C25H30O5S/c26-24(27)25(17-23(25)20-9-4-5-10-20)21-11-13-22(14-12-21)31(28,29)16-6-15-30-18-19-7-2-1-3-8-19/h1-3,7-8,11-14,20,23H,4-6,9-10,15-18H2,(H,26,27)
InChIKeySXHXLVXUNSUPRM-UHFFFAOYSA-N
XLogP4.60
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 54.60
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 2-cyclopentyl-1-[4-(3-phenylmethoxypropylsulfonyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-cyclopentyl-1-[4-(3-phenylmethoxypropylsulfonyl)phenyl]cyclopropane-1-carboxylic acid (CID 67084566) is 2-cyclopentyl-1-[4-(3-phenylmethoxypropylsulfonyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-cyclopentyl-1-[4-(3-phenylmethoxypropylsulfonyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-cyclopentyl-1-[4-(3-phenylmethoxypropylsulfonyl)phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2ccc(S(=O)(=O)CCCOCc3ccccc3)cc2)CC1C1CCCC1.
What is the InChIKey of 2-cyclopentyl-1-[4-(3-phenylmethoxypropylsulfonyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is SXHXLVXUNSUPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O5S/c26-24(27)25(17-23(25)20-9-4-5-10-20)21-11-13-22(14-12-21)31(28,29)16-6-15-30-18-19-7-2-1-3-8-19/h1-3,7-8,11-14,20,23H,4-6,9-10,15-18H2,(H,26,27).
What are the key properties of 2-cyclopentyl-1-[4-(3-phenylmethoxypropylsulfonyl)phenyl]cyclopropane-1-carboxylic acid?
2-cyclopentyl-1-[4-(3-phenylmethoxypropylsulfonyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 442.58 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-[4-(3-phenylmethoxypropylsulfonyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67084566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).