methyl 3-(cyclopenten-1-yl)-2-methylsulfonylpropanoate

C10H16O4S — CID 71440271

IUPACmethyl 3-(cyclopenten-1-yl)-2-methylsulfonylpropanoate
SMILESCOC(=O)C(CC1=CCCC1)S(C)(=O)=O
InChIInChI=1S/C10H16O4S/c1-14-10(11)9(15(2,12)13)7-8-5-3-4-6-8/h5,9H,3-4,6-7H2,1-2H3
InChIKeyQODHAIVXVZFCGD-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.07
Rot. Bonds4

About methyl 3-(cyclopenten-1-yl)-2-methylsulfonylpropanoate

methyl 3-(cyclopenten-1-yl)-2-methylsulfonylpropanoate (PubChem CID 71440271) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is methyl 3-(cyclopenten-1-yl)-2-methylsulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-(cyclopenten-1-yl)-2-methylsulfonylpropanoate
PubChem CID71440271
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Namemethyl 3-(cyclopenten-1-yl)-2-methylsulfonylpropanoate
SMILESCOC(=O)C(CC1=CCCC1)S(C)(=O)=O
InChIInChI=1S/C10H16O4S/c1-14-10(11)9(15(2,12)13)7-8-5-3-4-6-8/h5,9H,3-4,6-7H2,1-2H3
InChIKeyQODHAIVXVZFCGD-UHFFFAOYSA-N
XLogP1.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-2-methylsulfonyl-4-propylhept-4-enoate
CID 90474645
(E)-2-methylsulfonyl-4-propylhept-4-enoic acid
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Methyl 3-(cyclohexen-1-yl)-2-methylsulfonylbutanoate
CID 101287909
methyl (E)-9-methoxysulfonyloctadec-10-enoate
CID 59156961
pentyl (Z)-11-methylsulfonyloctadec-9-enoate
CID 89771503
Propan-2-yl 18-methylsulfonyloctadec-9-enoate
CID 123849991
12-Methoxy-12-oxododec-4-ene-3-sulfonic acid
CID 123965142
pentyl (Z)-11-methylsulfonylnonadec-9-enoate
CID 130409247
(1,1-dioxothiolan-2-yl) (Z)-octadec-9-enoate
CID 140756051
8-(1,1-Dioxothian-4-ylidene)octanoic acid
CID 170976781
Methyl 2-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)acetate
CID 175596885
sodium (Z)-1-methoxy-1-oxooctadec-9-ene-2-sulfonate
CID 176227826

Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclopenten-1-yl)-2-methylsulfonylpropanoate?
The IUPAC name of methyl 3-(cyclopenten-1-yl)-2-methylsulfonylpropanoate (CID 71440271) is methyl 3-(cyclopenten-1-yl)-2-methylsulfonylpropanoate.
What is the SMILES notation for methyl 3-(cyclopenten-1-yl)-2-methylsulfonylpropanoate?
The canonical SMILES for methyl 3-(cyclopenten-1-yl)-2-methylsulfonylpropanoate is COC(=O)C(CC1=CCCC1)S(C)(=O)=O.
What is the InChIKey of methyl 3-(cyclopenten-1-yl)-2-methylsulfonylpropanoate?
The InChIKey is QODHAIVXVZFCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c1-14-10(11)9(15(2,12)13)7-8-5-3-4-6-8/h5,9H,3-4,6-7H2,1-2H3.
What are the key properties of methyl 3-(cyclopenten-1-yl)-2-methylsulfonylpropanoate?
methyl 3-(cyclopenten-1-yl)-2-methylsulfonylpropanoate has a molecular weight of 232.30 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclopenten-1-yl)-2-methylsulfonylpropanoate is sourced from PubChem (CID 71440271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).