(E)-3-(1-naphthalen-2-ylsulfonylcyclopropyl)prop-2-enoic acid

C16H14O4S — CID 69383663

IUPAC(E)-3-(1-naphthalen-2-ylsulfonylcyclopropyl)prop-2-enoic acid
SMILESO=C(O)/C=C/C1(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C16H14O4S/c17-15(18)7-8-16(9-10-16)21(19,20)14-6-5-12-3-1-2-4-13(12)11-14/h1-8,11H,9-10H2,(H,17,18)/b8-7+
InChIKeyHDUOSZBUGMWUAV-BQYQJAHWSA-N
MW302.35 g/mol
LogP2.79
Rot. Bonds4

About (E)-3-(1-naphthalen-2-ylsulfonylcyclopropyl)prop-2-enoic acid

(E)-3-(1-naphthalen-2-ylsulfonylcyclopropyl)prop-2-enoic acid (PubChem CID 69383663) has the molecular formula C16H14O4S and a molecular weight of 302.35 g/mol. Its IUPAC name is (E)-3-(1-naphthalen-2-ylsulfonylcyclopropyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-naphthalen-2-ylsulfonylcyclopropyl)prop-2-enoic acid
PubChem CID69383663
Molecular FormulaC16H14O4S
Molecular Weight302.35 g/mol
Exact Mass302.06
IUPAC Name(E)-3-(1-naphthalen-2-ylsulfonylcyclopropyl)prop-2-enoic acid
SMILESO=C(O)/C=C/C1(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C16H14O4S/c17-15(18)7-8-16(9-10-16)21(19,20)14-6-5-12-3-1-2-4-13(12)11-14/h1-8,11H,9-10H2,(H,17,18)/b8-7+
InChIKeyHDUOSZBUGMWUAV-BQYQJAHWSA-N
XLogP2.79
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-naphthalen-2-ylsulfonylcyclopropyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1-naphthalen-2-ylsulfonylcyclopropyl)prop-2-enoic acid (CID 69383663) is (E)-3-(1-naphthalen-2-ylsulfonylcyclopropyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-naphthalen-2-ylsulfonylcyclopropyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1-naphthalen-2-ylsulfonylcyclopropyl)prop-2-enoic acid is O=C(O)/C=C/C1(S(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of (E)-3-(1-naphthalen-2-ylsulfonylcyclopropyl)prop-2-enoic acid?
The InChIKey is HDUOSZBUGMWUAV-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H14O4S/c17-15(18)7-8-16(9-10-16)21(19,20)14-6-5-12-3-1-2-4-13(12)11-14/h1-8,11H,9-10H2,(H,17,18)/b8-7+.
What are the key properties of (E)-3-(1-naphthalen-2-ylsulfonylcyclopropyl)prop-2-enoic acid?
(E)-3-(1-naphthalen-2-ylsulfonylcyclopropyl)prop-2-enoic acid has a molecular weight of 302.35 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-naphthalen-2-ylsulfonylcyclopropyl)prop-2-enoic acid is sourced from PubChem (CID 69383663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).