2-(3-methoxyphenyl)sulfonyl-2-prop-2-ynylpent-4-ynoic acid

C15H14O5S — CID 21267978

IUPAC2-(3-methoxyphenyl)sulfonyl-2-prop-2-ynylpent-4-ynoic acid
SMILESC#CCC(CC#C)(C(=O)O)S(=O)(=O)c1cccc(OC)c1
InChIInChI=1S/C15H14O5S/c1-4-9-15(10-5-2,14(16)17)21(18,19)13-8-6-7-12(11-13)20-3/h1-2,6-8,11H,9-10H2,3H3,(H,16,17)
InChIKeyPQEPKPPNSVBRPM-UHFFFAOYSA-N
MW306.34 g/mol
LogP1.34
Rot. Bonds6

About 2-(3-methoxyphenyl)sulfonyl-2-prop-2-ynylpent-4-ynoic acid

2-(3-methoxyphenyl)sulfonyl-2-prop-2-ynylpent-4-ynoic acid (PubChem CID 21267978) has the molecular formula C15H14O5S and a molecular weight of 306.34 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)sulfonyl-2-prop-2-ynylpent-4-ynoic acid.

Molecular Properties

Compound Name2-(3-methoxyphenyl)sulfonyl-2-prop-2-ynylpent-4-ynoic acid
PubChem CID21267978
Molecular FormulaC15H14O5S
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC Name2-(3-methoxyphenyl)sulfonyl-2-prop-2-ynylpent-4-ynoic acid
SMILESC#CCC(CC#C)(C(=O)O)S(=O)(=O)c1cccc(OC)c1
InChIInChI=1S/C15H14O5S/c1-4-9-15(10-5-2,14(16)17)21(18,19)13-8-6-7-12(11-13)20-3/h1-2,6-8,11H,9-10H2,3H3,(H,16,17)
InChIKeyPQEPKPPNSVBRPM-UHFFFAOYSA-N
XLogP1.34
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 16786519
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3-methoxybenzenesulfonamide
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CID 139767341
imino-(3-methoxyphenyl)-methyl-oxo-λ6-sulfane
CID 102433412
3-methoxybenzenesulfonamide;hydrochloride
CID 141115301
ethyl 2-[(3-methoxyphenyl)sulfonyl-propan-2-ylamino]acetate
CID 81265540
3-methoxy-4-[(3-methoxyphenyl)sulfonylamino]butanoic acid
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but-2-ene;3-methoxybenzenesulfonic acid
CID 175366995

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)sulfonyl-2-prop-2-ynylpent-4-ynoic acid?
The IUPAC name of 2-(3-methoxyphenyl)sulfonyl-2-prop-2-ynylpent-4-ynoic acid (CID 21267978) is 2-(3-methoxyphenyl)sulfonyl-2-prop-2-ynylpent-4-ynoic acid.
What is the SMILES notation for 2-(3-methoxyphenyl)sulfonyl-2-prop-2-ynylpent-4-ynoic acid?
The canonical SMILES for 2-(3-methoxyphenyl)sulfonyl-2-prop-2-ynylpent-4-ynoic acid is C#CCC(CC#C)(C(=O)O)S(=O)(=O)c1cccc(OC)c1.
What is the InChIKey of 2-(3-methoxyphenyl)sulfonyl-2-prop-2-ynylpent-4-ynoic acid?
The InChIKey is PQEPKPPNSVBRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5S/c1-4-9-15(10-5-2,14(16)17)21(18,19)13-8-6-7-12(11-13)20-3/h1-2,6-8,11H,9-10H2,3H3,(H,16,17).
What are the key properties of 2-(3-methoxyphenyl)sulfonyl-2-prop-2-ynylpent-4-ynoic acid?
2-(3-methoxyphenyl)sulfonyl-2-prop-2-ynylpent-4-ynoic acid has a molecular weight of 306.34 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)sulfonyl-2-prop-2-ynylpent-4-ynoic acid is sourced from PubChem (CID 21267978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).